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

• ChemBase编号: 738811
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: c1(c(CN(C(=O)C(CC)CC)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C(CC)CC)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C30H39N3O3/c1-5-23(6-2)30(35)33(18-22-12-14-27(36-4)15-13-22)19-25-17-24-10-7-9-21(3)28(24)31-29(25)32-16-8-11-26(34)20-32/h7,9-10,12-15,17,23,26,34H,5-6,8,11,16,18-20H2,1-4H3
• InChIKey: SLBLEQDZMLRBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]butanamide
• IUPAC传统名: 2-ethyl-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]butanamide
• 别名: 2-ethyl-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)butanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 5.59
• LOG S: -6.13

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.697747
• LogD (pH = 7.4): 5.984748
• Log P: 5.9900384
• 摩尔折射率: 145.5592 cm^3
• 极化性: 57.009407 Å^3
• 极化表面积: 65.9 Å^2