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

• ChemBase编号: 438406
• 分子式: C33H37N3O5
• 平均质量: 555.66398
• 单一同位素质量: 555.2733213
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccc(c1OC)OC)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C33H37N3O5/c1-22-8-5-9-24-18-25(32(34-30(22)24)35-17-7-10-26(37)21-35)20-36(19-23-13-15-27(39-2)16-14-23)33(38)28-11-6-12-29(40-3)31(28)41-4/h5-6,8-9,11-16,18,26,37H,7,10,17,19-21H2,1-4H3
• InChIKey: QOTKUQCDWPSFRZ-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}-2,3-dimethoxy-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2,3-dimethoxy-N-[(4-methoxyphenyl)methyl]benzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2,3-dimethoxy-N-(4-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.103956
• LogD (pH = 7.4): 5.3909216
• Log P: 5.3962107
• 摩尔折射率: 160.7527 cm^3
• 极化性: 62.19417 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.06
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6