376
  Mrv0541 02231214382D          

 22 24  0  0  1  0            999 V2000
    1.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00376

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trihexyphenidyl

> <SYNONYMS>
Trihexifenidilo [INN-Spanish]; Trihexylphenidyl; Trihexylphenidyle; Trihexylphenizyl; Trihexyphenidyl HCl; Trihexyphenidyle; Trihexyphenidyle [INN-French]; Trihexyphenidylum [INN-Latin]; Triphenidyl

> <BRANDS>
Apo-Trihex; Artane; Artane Sequels; Benzhexol; Benzhexolum; Parkinane Retard; PMS Trihexyphenidyl; Tremin; Trihexane; Trihexy

> <CHEMICAL_FORMULA>
C20H31NO

> <MOLECULAR_WEIGHT>
301.4662

> <EXACT_MASS>
301.240564619

> <IUPAC_NAME>
1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2

> <INCHI_KEY>
InChIKey=HWHLPVGTWGOCJO-UHFFFAOYSA-N

> <SMILES>
OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.23

> <ALOGPS_LOGS>
-5

> <JCHEM_POLARIZABILITY>
36.73

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
93.21

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

$$$$