(1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 630109
• Molecular Formular: C22H22ClFN2O
• Molecular Mass: 384.8742832
• Monoisotopic Mass: 384.14046923
• SMILES: n1c(c(cc2c1cc(cc2)F)CN1CC(CO)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)F
• InChI: InChI=1S/C22H22ClFN2O/c23-19-5-1-4-17(10-19)22-18(13-26-8-2-3-15(12-26)14-27)9-16-6-7-20(24)11-21(16)25-22/h1,4-7,9-11,15,27H,2-3,8,12-14H2
• InChIKey: DEHUFGOOTAJQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (1-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4006455
• LogD (pH = 7.4): 2.914721
• Log P: 4.6723366
• Molar Refractivity: 106.7509 cm^3
• Polarizability: 43.725174 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: 3
• H Donor: 1
• Log P: 3.96
• LOG S: -4.38
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4