Mrv1652306031607272D          

 24 26  0  0  0  0            999 V2000
    3.6829    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    3.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043936

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)C(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O/c22-20(24)21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13H,3,8-9,14-17H2,(H2,22,24)

> <INCHI_KEY>
UETXPGADPCBQFT-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O

> <MOLECULAR_WEIGHT>
322.452

> <EXACT_MASS>
322.204513465

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.24236107644242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-diphenyl-4-(piperidin-1-yl)butanimidic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
1.7525254762208644

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6265322528017503

> <JCHEM_PKA_STRONGEST_BASIC>
13.242570370355123

> <JCHEM_POLAR_SURFACE_AREA>
47.32000000000001

> <JCHEM_REFRACTIVITY>
120.1878

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-diphenyl-4-(piperidin-1-yl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenpipramide

> <CAS>
77-01-0

$$$$