11574175
  -OEChem-08011916363D

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    3.3028   -0.4516    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02689

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)CC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O2/c1-19(26)18-23(27)25(21-10-6-3-7-11-21)22-13-16-24(17-14-22)15-12-20-8-4-2-5-9-20/h2-11,19,22,26H,12-18H2,1H3

> <INCHI_KEY>
CHVTVQSOFNGHDO-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O2

> <MOLECULAR_WEIGHT>
366.505

> <EXACT_MASS>
366.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.69952904862172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.9513024163333332

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.38965844912091

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.441270406213206

> <JCHEM_PKA_STRONGEST_BASIC>
8.767523851491292

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
109.67600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-N-(piperidin-4-yl)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$