(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol

• ChemBase ID: 130171
• Molecular Formular: C22H28FNO3
• Molecular Mass: 373.4610232
• Monoisotopic Mass: 373.20532198
• SMILES: c1cc(F)ccc1CCN1CCC(CC1)C(O)c1c(OC)c(ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(C1CCN(CC1)CCc1ccc(cc1)F)O
• InChI: InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
• InChIKey: HXTGXYRHXAGCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol
• IUPAC Traditional name: volinanserin
• Synonyms: Volinanserin

Database IDs

• CAS Number: 139290-65-6
• PubChem SID: 162224455
• PubChem CID: 60858; 5311271
• CHEMBL: 74355
• Chemspider ID: 4470782
• IUPHAR ligand ID: 185
• Unique Ingredient Identifier: EW71EE171J
• Wikipedia Title: Volinanserin

CALCULATED PROPERTIES

• Acid pKa: 13.946017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.538078
• LogD (pH = 7.4): 2.2298386
• Log P: 3.5935638
• Molar Refractivity: 105.3236 cm^3
• Polarizability: 40.676834 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true