Mrv1572010291514132D          

 27 29  0  0  0  0            999 V2000
    2.5305    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -2.0495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
  7  8  1  0  0  0  0
  1 19  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
 10 12  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25  1  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09286

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)

> <INCHI_KEY>
AXKPFOAXAHJUAG-UHFFFAOYSA-N

> <FORMULA>
C21H30FN3O2

> <MOLECULAR_WEIGHT>
375.488

> <EXACT_MASS>
375.232205381

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.162114202913244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.8671278030000003

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.585749698238395

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.944502557092552

> <JCHEM_PKA_STRONGEST_BASIC>
8.686663639074895

> <JCHEM_POLAR_SURFACE_AREA>
66.64000000000001

> <JCHEM_REFRACTIVITY>
105.10029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09286

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pipamperone

> <SYNONYMS>
Carpiperone; Floropipamide; Fluoropipamide; Pipamperona; Pipamperone

> <INTERNATIONAL_BRANDS>
Dipiperon; Propitan

> <SALTS>
Pipamperone hydrochloride

$$$$