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

• ChemBase编号: 648244
• 分子式: C32H35N3O3
• 平均质量: 509.6386
• 单一同位素质量: 509.267842
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C32H35N3O3/c1-22-9-13-25(14-10-22)32(37)35(19-24-11-15-29(38-3)16-12-24)20-27-18-26-7-4-6-23(2)30(26)33-31(27)34-17-5-8-28(36)21-34/h4,6-7,9-16,18,28,36H,5,8,17,19-21H2,1-3H3
• InChIKey: RGMNDLGIOZHPLV-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]-4-methylbenzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-4-methylbenzamide

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): 5.93272
• LogD (pH = 7.4): 6.2196856
• Log P: 6.2249746
• 摩尔折射率: 152.8675 cm^3
• 极化性: 58.947613 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.6
• LOG S: -7.4
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6