Mrv1572004221606082D          

 36 39  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM019808

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(CCCCCCCCC1=CN=CC=C1)N1CCC(CC1)C=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O/c36-33(20-12-4-2-1-3-7-14-29-15-13-23-34-27-29)35-24-21-28(22-25-35)26-32(30-16-8-5-9-17-30)31-18-10-6-11-19-31/h5-6,8-11,13,15-19,23,26-28H,1-4,7,12,14,20-22,24-25H2

> <INCHI_KEY>
NHKWRRHZTGQJMT-UHFFFAOYSA-N

> <FORMULA>
C33H40N2O

> <MOLECULAR_WEIGHT>
480.696

> <EXACT_MASS>
480.314063916

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.00424593837787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(2,2-diphenylethenyl)piperidin-1-yl]-9-(pyridin-3-yl)nonan-1-one

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
7.460015302666666

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.560169304097923

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
159.68820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2,2-diphenylethenyl)piperidin-1-yl]-9-(pyridin-3-yl)nonan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ro 23-7637

> <CAS>
107071-66-9

> <SYNONYMS>
1-[4-(2,2-diphenylethenyl)piperidin-1-yl]-9-(pyridin-3-yl)nonan-1-one

$$$$