3D structure for (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine (DB08071)

46937121
  -OEChem-10051721143D

48 49  0     1  0  0  0  0  0999 V2000
    3.7712    0.2719    0.1183 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2912    0.2301    0.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6435    1.3377    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -1.1290    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.3370    0.8723 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3853   -2.2961   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -0.8236   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -2.1925   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    1.5309   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    1.5484   -0.7273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4230    2.4270    1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.5497   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    0.2476   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.8910   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    0.2665    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.9660   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.9282    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -2.1607   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.1417    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    0.3409   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    2.3240    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    1.2445    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -1.2378    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.2226    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.3957    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -3.2455    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -2.2896   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -0.7150   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -0.7894   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -2.9791   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -2.3591    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    2.4951   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.7870   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    2.3574   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    2.3578    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    2.3280    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    3.4272    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    1.5138   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    1.8126   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    2.3635    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    1.1293   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    1.9584   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    2.8546   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    1.2052    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.0305   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -0.9135    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -3.1066   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -3.0721    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(C[C@@]([H])(C)C1=CC=CC=C1)C[C@]1([H])CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1

> <INCHI_KEY>
UEEAJOUBQAEABH-JZXOWHBKSA-N

> <FORMULA>
C18H29N

> <MOLECULAR_WEIGHT>
259.4296

> <EXACT_MASS>
259.229999933

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990459247693396

> <JCHEM_AVERAGE_POLARIZABILITY>
32.41590721603349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.021181177333333

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.020002831599337

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
84.06809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine (DB08071)

Structure for (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine (DB08071)