Mrv1572004221604182D          

 27 29  0  0  0  0            999 V2000
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    7.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  1  1  1  0  0  0
 18 10  1  0  0  0  0
 19  2  1  1  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM017855

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C)CCC[C@@]([H])(C)N1CCCC(O)(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22?

> <INCHI_KEY>
APUDBKTWDCXQJA-QIDMFYOTSA-N

> <FORMULA>
C22H30N2O

> <MOLECULAR_WEIGHT>
338.495

> <EXACT_MASS>
338.235813594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60327326019903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-(pyridin-2-yl)butan-1-ol

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.222846356333333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.779973130793316

> <JCHEM_PKA_STRONGEST_BASIC>
9.548274161552735

> <JCHEM_POLAR_SURFACE_AREA>
36.36

> <JCHEM_REFRACTIVITY>
103.2271

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-(pyridin-2-yl)butan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pirmenol

> <CAS>
68252-19-7

$$$$