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

• ChemBase编号: 757467
• 分子式: C30H35N5O3
• 平均质量: 513.6306
• 单一同位素质量: 513.27399001
• SMILES: c1(c(CN(C(=O)Cn2nc(cc2)C)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cn1ccc(n1)C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C30H35N5O3/c1-21-6-4-7-24-16-25(30(31-29(21)24)33-14-5-8-26(36)19-33)18-34(17-23-9-11-27(38-3)12-10-23)28(37)20-35-15-13-22(2)32-35/h4,6-7,9-13,15-16,26,36H,5,8,14,17-20H2,1-3H3
• InChIKey: SYIUHEQXZCGRKY-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-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

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): 3.7980099
• LogD (pH = 7.4): 4.0858827
• Log P: 4.0911837
• 摩尔折射率: 160.1496 cm^3
• 极化性: 57.785812 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.86
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7