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

• ChemBase编号: 683682
• 分子式: C30H33N3O3S
• 平均质量: 515.66632
• 单一同位素质量: 515.22426293
• SMILES: c1(c(CN(C(=O)Cc2cscc2)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1ccsc1)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C30H33N3O3S/c1-21-5-3-6-24-16-25(30(31-29(21)24)32-13-4-7-26(34)19-32)18-33(28(35)15-23-12-14-37-20-23)17-22-8-10-27(36-2)11-9-22/h3,5-6,8-12,14,16,20,26,34H,4,7,13,15,17-19H2,1-2H3
• InChIKey: KZOIUDCUHITWBD-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-(3-thienyl)acetamide

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): 5.1798697
• LogD (pH = 7.4): 5.4668703
• Log P: 5.4721603
• 摩尔折射率: 148.9835 cm^3
• 极化性: 57.86421 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.92
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7