4839
  -OEChem-10061700203D

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M  END
> <DATABASE_ID>
DB13351

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1CCCC(C1)OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3

> <INCHI_KEY>
KTHVBAZBLKXIHZ-UHFFFAOYSA-N

> <FORMULA>
C21H25NO2

> <MOLECULAR_WEIGHT>
323.436

> <EXACT_MASS>
323.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99885163093022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethylpiperidin-3-yl 2,2-diphenylacetate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.274695425999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.308186572871112

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
96.78309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethylpiperidin-3-yl diphenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$