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

• ChemBase编号: 612615
• 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)c2c(ccs2)C)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1sccc1C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C30H33N3O3S/c1-20-6-4-7-23-16-24(29(31-27(20)23)32-14-5-8-25(34)19-32)18-33(30(35)28-21(2)13-15-37-28)17-22-9-11-26(36-3)12-10-22/h4,6-7,9-13,15-16,25,34H,5,8,14,17-19H2,1-3H3
• InChIKey: FSORXPOKKBYPHB-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-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-methyl-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): 5.845603
• LogD (pH = 7.4): 6.132567
• Log P: 6.137856
• 摩尔折射率: 149.7574 cm^3
• 极化性: 57.579826 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: 5.37
• LOG S: -7.14
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6