Mrv1572004221606262D          

 19 19  0  0  0  0            999 V2000
   -1.9778    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -0.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020138

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCC(=O)OC1(CCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2.ClH/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H

> <INCHI_KEY>
WQANBUZBKNCRKH-UHFFFAOYSA-N

> <FORMULA>
C15H22ClNO2

> <MOLECULAR_WEIGHT>
283.8

> <EXACT_MASS>
283.1339067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.22157285313132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenylpiperidin-4-yl propanoate hydrochloride

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.2981321466666658

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.584369642220123

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
71.99300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PPMP hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Methyl-4-phenyl-4-propionoxypiperidine hydrochloride

> <CAS>
4968-48-3

$$$$