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

• ChemBase编号: 549926
• 分子式: C32H35N3O4
• 平均质量: 525.638
• 单一同位素质量: 525.26275662
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)OC)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(cc1)OC)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C32H35N3O4/c1-22-6-4-7-25-18-26(31(33-30(22)25)34-17-5-8-27(36)21-34)20-35(19-23-9-13-28(38-2)14-10-23)32(37)24-11-15-29(39-3)16-12-24/h4,6-7,9-16,18,27,36H,5,8,17,19-21H2,1-3H3
• InChIKey: GHXWYNVSRYTJPF-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}-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-4-methoxy-N-(4-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.2616277
• LogD (pH = 7.4): 5.5485926
• Log P: 5.553882
• 摩尔折射率: 154.2895 cm^3
• 极化性: 59.681747 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.32
• LOG S: -6.69
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6