7-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}quinolin-8-ol

• ChemBase ID: 735214
• Molecular Formular: C23H22F2N2O2
• Molecular Mass: 396.4297864
• Monoisotopic Mass: 396.16493439
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c(c2ncccc2cc1)O
• Canonical SMILES: O=C(c1ccc2c(c1O)nccc2)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C23H22F2N2O2/c24-19-6-1-7-20(25)17(19)10-8-15-4-3-13-27(14-15)23(29)18-11-9-16-5-2-12-26-21(16)22(18)28/h1-2,5-7,9,11-12,15,28H,3-4,8,10,13-14H2
• InChIKey: ZWYHOEOGNQUMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}quinolin-8-ol
• IUPAC Traditional name: 7-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}quinolin-8-ol
• Synonyms: 7-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-8-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7656007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2915473
• LogD (pH = 7.4): 5.143839
• Log P: 5.2990117
• Molar Refractivity: 107.1754 cm^3
• Polarizability: 41.380432 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -5.3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4