810
  Mrv0541 02231215012D          

 23 26  0  0  1  0            999 V2000
    6.1299    0.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8430   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
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  9 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2897

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2

> <INCHI_KEY>
YSXKPIUOCJLQIE-UHFFFAOYSA-N

> <FORMULA>
C21H29NO

> <MOLECULAR_WEIGHT>
311.4611

> <EXACT_MASS>
311.224914555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74329708560114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{bicyclo[2.2.1]hept-5-en-2-yl}-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.5365074619999994

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.820096784776485

> <JCHEM_PKA_STRONGEST_BASIC>
9.297995719799305

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
97.0158

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biperiden

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2897

> <NAME>
Biperiden

> <CAS>
514-65-8

> <SYNONYMS>
1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol; Akineton; alpha-5-Norbornen-2-yl-alpha-phenyl-1-piperidinepropanol; alpha-Bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol; Beperiden; Bilino; Biperidene; Biperideno; Biperidenum; Biperidine; Ipsatol

> <TYPES>
Organic Compound; Amine; Drug; Antiparkinson Agent; Antidyskinetic; Parasympatholytic; Muscarinic Antagonist; Metabolite; Synthetic Compound

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