N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 691324
• 分子式: C31H38N4O3
• 平均质量: 514.65842
• 单一同位素质量: 514.2943911
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)CCCN1CCCC1=O
• InChI: InChI=1S/C31H38N4O3/c1-22-8-11-24(12-9-22)31(38)35(17-5-16-33-14-4-7-29(33)37)20-26-19-25-13-10-23(2)18-28(25)32-30(26)34-15-3-6-27(36)21-34/h8-13,18-19,27,36H,3-7,14-17,20-21H2,1-2H3
• InChIKey: AOZFZPFDPSOYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-4-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

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): 3.6859736
• LogD (pH = 7.4): 4.1784496
• Log P: 4.1906743
• 摩尔折射率: 151.8427 cm^3
• 极化性: 58.341583 Å^3
• 极化表面积: 76.98 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: 4.73
• LOG S: -6.22
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8