Mrv1572004191603432D          

 27 28  0  0  0  0            999 V2000
    0.1701    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    2.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013052

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C(O)=O.CN1CCC(CC1)N(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2.C3H6O3/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17;1-2(4)3(5)6/h2-11,19H,12-16H2,1H3;2,4H,1H3,(H,5,6)

> <INCHI_KEY>
VUNFQOFEWHEROV-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O3

> <MOLECULAR_WEIGHT>
370.493

> <EXACT_MASS>
370.225642834

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15131424966427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropanoic acid; N-benzyl-1-methyl-N-phenylpiperidin-4-amine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.8325689190000007

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76024365713573

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
90.5503

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bamipine; lactic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propanoic acid, 2-hydroxy-, compd. with 1-methyl-N-phenyl-N-(phenylmethyl)-4-piperidinamine (1:1)

> <CAS>
61670-09-5

$$$$