Mrv1572004221604412D          

 25 26  0  0  0  0            999 V2000
   -2.3518    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    2.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018230

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCN1CCCC(C1)OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO2.ClH/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19-20H,2,9,14-16H2,1H3;1H

> <INCHI_KEY>
RBGWCEWDAHDPEH-UHFFFAOYSA-N

> <FORMULA>
C21H26ClNO2

> <MOLECULAR_WEIGHT>
359.89

> <EXACT_MASS>
359.1652068

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99885163093022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethylpiperidin-3-yl 2,2-diphenylacetate hydrochloride

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.274695425999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.308186572871112

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
96.78309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrochloride piperidolate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Piperidolate hydrochloride

> <CAS>
129-77-1

$$$$