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

• ChemBase编号: 359686
• 分子式: C29H31N3O3S
• 平均质量: 501.63974
• 单一同位素质量: 501.20861287
• SMILES: c1(c(CN(C(=O)c2sccc2)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccs1)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C29H31N3O3S/c1-20-6-3-7-22-16-23(28(30-27(20)22)31-14-4-8-24(33)19-31)18-32(29(34)26-9-5-15-36-26)17-21-10-12-25(35-2)13-11-21/h3,5-7,9-13,15-16,24,33H,4,8,14,17-19H2,1-2H3
• InChIKey: YMYUUPDKRYGKPM-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]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-thiophenecarboxamide

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): 5.3321815
• LogD (pH = 7.4): 5.6191454
• Log P: 5.6244345
• 摩尔折射率: 144.7162 cm^3
• 极化性: 55.821625 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: 4.87
• LOG S: -6.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6