Mrv1572010141517172D          

 28 30  0  0  0  0            999 V2000
   -1.8562    1.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    4.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -4.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09179

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3

> <INCHI_KEY>
GARXJOUQUSNOGK-UHFFFAOYSA-N

> <FORMULA>
C24H32N2O2

> <MOLECULAR_WEIGHT>
380.532

> <EXACT_MASS>
380.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.37842883787008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(methoxymethyl)-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.692291753666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.85469976940349

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
114.41560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(methoxymethyl)-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-30490

$$$$