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

• ChemBase编号: 735214
• 分子式: C23H22F2N2O2
• 平均质量: 396.4297864
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 7-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}quinolin-8-ol
• IUPAC传统名: 7-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}quinolin-8-ol
• 别名: 7-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-8-quinolinol

理论计算性质

JChem

• Acid pKa: 7.7656007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2915473
• LogD (pH = 7.4): 5.143839
• Log P: 5.2990117
• 摩尔折射率: 107.1754 cm^3
• 极化性: 41.380432 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4