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

• ChemBase编号: 679836
• 分子式: C29H32N4O3S
• 平均质量: 516.65438
• 单一同位素质量: 516.2195119
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cccc2C)N1CC(O)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1csc(n1)C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C29H32N4O3S/c1-19-6-4-7-22-14-23(28(31-27(19)22)32-13-5-8-24(34)17-32)16-33(29(35)26-18-37-20(2)30-26)15-21-9-11-25(36-3)12-10-21/h4,6-7,9-12,14,18,24,34H,5,8,13,15-17H2,1-3H3
• InChIKey: KFJHMFMNKYKSNA-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]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-methyl-1,3-thiazole-4-carboxamide

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): 4.5870066
• LogD (pH = 7.4): 4.873972
• Log P: 4.879261
• 摩尔折射率: 147.1034 cm^3
• 极化性: 56.69919 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.81
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6