Mrv1718002221811062D          

 24 27  0  0  0  0            999 V2000
   -0.3828   -3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    2.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13991

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CC1=C2C=CC=CC2=NC(=C1)C1=CC=CC=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2

> <INCHI_KEY>
AMEWZCMTSIONOX-UHFFFAOYSA-N

> <FORMULA>
C22H24N2

> <MOLECULAR_WEIGHT>
316.448

> <EXACT_MASS>
316.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.20004115669524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-4-[2-(piperidin-4-yl)ethyl]quinoline

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.158178402000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.3559004362468

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
99.36650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipequaline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pipequaline

> <SYNONYMS>
2-Phenyl-4-(2-(4-piperidyl)ethyl)quinoline; Pipequalina; Pipequaline; Pipequalinum

$$$$