1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 764117
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N1(C(=O)C)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CC(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C17H20N2O2/c1-12-3-4-14-11-15(5-6-16(14)18-12)17(21)7-9-19(10-8-17)13(2)20/h3-6,11,21H,7-10H2,1-2H3
• InChIKey: ORKBVLQBMNJCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethanone
• 别名: 1-acetyl-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5306952
• LogD (pH = 7.4): 0.67027307
• Log P: 0.67239004
• 摩尔折射率: 80.9986 cm^3
• 极化性: 32.69756 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.4
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1