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

• ChemBase编号: 475496
• 分子式: C31H37N5O3
• 平均质量: 527.65718
• 单一同位素质量: 527.28964007
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCn1ccc(n1)C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C31H37N5O3/c1-22-6-4-7-25-18-26(31(32-30(22)25)34-15-5-8-27(37)21-34)20-35(19-24-9-11-28(39-3)12-10-24)29(38)14-17-36-16-13-23(2)33-36/h4,6-7,9-13,16,18,27,37H,5,8,14-15,17,19-21H2,1-3H3
• InChIKey: OGASBECZFXQZQY-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]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

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): 4.0348306
• LogD (pH = 7.4): 4.3228927
• Log P: 4.3281965
• 摩尔折射率: 164.849 cm^3
• 极化性: 59.62976 Å^3
• 极化表面积: 83.72 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: 4.55
• LOG S: -7.12
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8