Mrv1572004221604562D          

 18 18  0  0  1  0            999 V2000
    1.9753    2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.0485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8826   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    1.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.3640    0.0000 H   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  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  6  0  0  0
 14  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 13 18  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018562

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]1(CCCN(CCC)C1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO.ClH/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12;/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3;1H/t13-;/m1./s1

> <INCHI_KEY>
NRHUDETYKUBQJT-BTQNPOSSSA-N

> <FORMULA>
C14H22ClNO

> <MOLECULAR_WEIGHT>
255.79

> <EXACT_MASS>
255.138992

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.300782476608237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3S)-1-propylpiperidin-3-yl]phenol hydrochloride

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.670920007270443

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.280097835928096

> <JCHEM_PKA_STRONGEST_BASIC>
9.203672120722283

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
67.95020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S)-1-propylpiperidin-3-yl]phenol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
R-3-PPP hydrochloride

> <CAS>
85976-54-1

$$$$