[1-(5-chloropyridin-2-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 819349
• Molecular Formular: C18H20ClFN2O
• Molecular Mass: 334.8156032
• Monoisotopic Mass: 334.12481917
• SMILES: N1(c2ncc(cc2)Cl)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20ClFN2O/c19-15-4-7-17(21-11-15)22-9-1-8-18(12-22,13-23)10-14-2-5-16(20)6-3-14/h2-7,11,23H,1,8-10,12-13H2
• InChIKey: VRWDRCPVIVIPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-chloropyridin-2-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-chloropyridin-2-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1-(5-chloropyridin-2-yl)-3-(4-fluorobenzyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.062146
• LogD (pH = 7.4): 4.0953217
• Log P: 4.0957627
• Molar Refractivity: 91.1468 cm^3
• Polarizability: 34.41024 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.86
• LOG S: -4.94
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4