Mrv1572004221605482D          

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M  END
> <DATABASE_ID>
CHEM019502

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CN(C)C(O)=NC1(CCN(CC[C@]2(CN(CCO2)C(=O)C2=CC=CC=C2)C2=CC(F)=C(F)C=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38F2N4O3.ClH/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25;/h3-14,23H,15-22,24H2,1-2H3,(H,36,41);1H/t33-;/m0./s1

> <INCHI_KEY>
CUYCXSCEWNTJEZ-WAQYZQTGSA-N

> <FORMULA>
C33H39ClF2N4O3

> <MOLECULAR_WEIGHT>
613.15

> <EXACT_MASS>
612.2678752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.535452331763196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-(1-{2-[(2R)-4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl}-4-phenylpiperidin-4-yl)-N,N-dimethylcarbamimidic acid hydrochloride

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
3.23981608364451

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.382933343020169

> <JCHEM_PKA_STRONGEST_BASIC>
15.000001161214401

> <JCHEM_POLAR_SURFACE_AREA>
68.61

> <JCHEM_REFRACTIVITY>
160.21159999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-(1-{2-[(2R)-4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl}-4-phenylpiperidin-4-yl)-N,N-dimethylcarbamimidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
SR144190

> <CAS>
181640-09-5

> <SYNONYMS>
1-(1-{2-[(2R)-4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl}-4-phenylpiperidin-4-yl)-3,3-dimethylurea hydrochloride

$$$$