3D structure for 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide (DB08344)

23644580
  -OEChem-10051721183D

60 62  0     1  0  0  0  0  0999 V2000
    7.4077   -0.9959    2.3227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -2.2182    0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    4.3198   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.3000   -1.1726 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5788   -0.2850   -1.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730   -0.3404   -1.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8266   -0.2260   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.6209   -2.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -1.7245   -3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.5652   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -0.1381   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.8361   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -0.0805   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -1.2721   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    2.0603   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    0.1090    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -1.2039    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    3.2356   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2535   -1.0039    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    1.3928    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.4959    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -1.8489   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499   -0.8288    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463    1.5680    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653   -0.4311    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.7841    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6462    0.4572    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362   -1.0752    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    5.4599   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    0.5136   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.9956    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.7392   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -1.6295   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -2.5239   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.9502   -3.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -2.6919   -3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -2.4222   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -1.6089   -2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -0.9481    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    0.7985    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.0792   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    0.5243   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    0.7342   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443   -0.9939   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.8227    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.3762   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    3.5386   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    2.9500   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503   -2.0096    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    2.2641    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    0.0023    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -2.4025   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7165   -1.6936    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3546    2.5692    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    0.1237    3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580   -2.2908   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4217    0.5936    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    5.2295   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    6.2573    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    5.8085   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 23  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  2  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  2  0  0  0  0
 22 52  1  0  0  0  0
 23 27  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08344

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OOUGHDJEJNMXSV-QHCPKHFHSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(CCCN(CCC2=CC=CC=C2)C1)N(CCCOC)C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1

> <INCHI_KEY>
OOUGHDJEJNMXSV-QHCPKHFHSA-N

> <FORMULA>
C24H31ClN2O2

> <MOLECULAR_WEIGHT>
414.968

> <EXACT_MASS>
414.207405953

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9690907912238754

> <JCHEM_AVERAGE_POLARIZABILITY>
46.71091652175998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.385610530000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.496276436014066

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
120.2414

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide (DB08344)

Structure for 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide (DB08344)