Mrv1652306031607122D          

 27 30  0  0  1  0            999 V2000
    3.5620    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    1.3370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5269    2.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  6  0  0  0
 23 20  1  1  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043720

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(=O)[C@](CC1)(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1

> <INCHI_KEY>
LQQIVYSCPWCSSD-QHCPKHFHSA-N

> <FORMULA>
C23H26N2O2

> <MOLECULAR_WEIGHT>
362.473

> <EXACT_MASS>
362.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.436059246145064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(1-benzylpiperidin-4-yl)-6-hydroxy-3-phenyl-2,3,4,5-tetrahydropyridin-2-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
1.021971032739558

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.630301264095835

> <JCHEM_PKA_STRONGEST_BASIC>
8.227251768398448

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
106.66169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(1-benzylpiperidin-4-yl)-6-hydroxy-3-phenyl-4,5-dihydropyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
dexetimide

> <CAS>
21888-98-2

$$$$