N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-4-methoxybenzamide

• ChemBase编号: 643401
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(c(nc2c(c1)cccc2C)N1CCC(CC1)O)CN(C(=O)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(C1CC1)Cc1cc2cccc(c2nc1N1CCC(CC1)O)C
• InChI: InChI=1S/C27H31N3O3/c1-18-4-3-5-20-16-21(26(28-25(18)20)29-14-12-23(31)13-15-29)17-30(22-8-9-22)27(32)19-6-10-24(33-2)11-7-19/h3-7,10-11,16,22-23,31H,8-9,12-15,17H2,1-2H3
• InChIKey: HSPZNXUQQUMSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-4-methoxybenzamide
• 别名: N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6912868
• LogD (pH = 7.4): 3.9896553
• Log P: 3.9952416
• 摩尔折射率: 130.6457 cm^3
• 极化性: 50.521847 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.17
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5