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

• ChemBase编号: 756343
• 分子式: C21H20ClFN2O
• 平均质量: 370.8477032
• 单一同位素质量: 370.12481917
• SMILES: n1c(c(cc2c1cc(cc2)F)CN1CC(O)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)F
• InChI: InChI=1S/C21H20ClFN2O/c22-17-4-1-3-15(10-17)21-16(12-25-8-2-5-19(26)13-25)9-14-6-7-18(23)11-20(14)24-21/h1,3-4,6-7,9-11,19,26H,2,5,8,12-13H2
• InChIKey: GZTOGFYTAQAVOV-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-ol
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-3-ol
• 别名: 1-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5243995
• LogD (pH = 7.4): 3.1906638
• Log P: 4.627582
• 摩尔折射率: 101.8109 cm^3
• 极化性: 41.88007 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.13
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3