1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 790621
• 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)CN1CCC(CC1)O)c1cc(Cl)ccc1
• Canonical SMILES: OC1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)F
• InChI: InChI=1S/C21H20ClFN2O/c22-17-3-1-2-15(11-17)21-16(13-25-8-6-19(26)7-9-25)10-14-4-5-18(23)12-20(14)24-21/h1-5,10-12,19,26H,6-9,13H2
• InChIKey: RFDWOBJLZLQWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1203219
• LogD (pH = 7.4): 2.814765
• Log P: 4.1701794
• 摩尔折射率: 102.0317 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: 3.34
• LOG S: -3.75
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3