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

• ChemBase编号: 630109
• 分子式: C22H22ClFN2O
• 平均质量: 384.8742832
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4006455
• LogD (pH = 7.4): 2.914721
• Log P: 4.6723366
• 摩尔折射率: 106.7509 cm^3
• 极化性: 43.725174 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.38
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4