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

• ChemBase编号: 357514
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(CN(C(=O)C)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C26H31N3O3/c1-18-6-4-7-21-14-22(26(27-25(18)21)28-13-5-8-23(31)17-28)16-29(19(2)30)15-20-9-11-24(32-3)12-10-20/h4,6-7,9-12,14,23,31H,5,8,13,15-17H2,1-3H3
• InChIKey: BDSKQFMVGJCOPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5650868
• LogD (pH = 7.4): 3.8520887
• Log P: 3.8573787
• 摩尔折射率: 127.1558 cm^3
• 极化性: 49.63033 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: 3.69
• LOG S: -5.39
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5