N-(4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 632258
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c2c(cc(C3(CCN(CC3)Cc3ccc(NC(=O)C)cc3)O)cc2)ccc1C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H27N3O2/c1-17-3-6-20-15-21(7-10-23(20)25-17)24(29)11-13-27(14-12-24)16-19-4-8-22(9-5-19)26-18(2)28/h3-10,15,29H,11-14,16H2,1-2H3,(H,26,28)
• InChIKey: CWDOZPPTVWSGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.814312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60243404
• LogD (pH = 7.4): 1.230671
• Log P: 2.407679
• 摩尔折射率: 116.203 cm^3
• 极化性: 45.6731 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.26
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4