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

• ChemBase编号: 594354
• 分子式: C31H38N4O4
• 平均质量: 530.65782
• 单一同位素质量: 530.28930572
• SMILES: c1(c(CN(C(=O)c2c(OC)cccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)CCCN1CCCC1=O
• InChI: InChI=1S/C31H38N4O4/c1-22-12-13-23-19-24(30(32-27(23)18-22)34-15-5-8-25(36)21-34)20-35(17-7-16-33-14-6-11-29(33)37)31(38)26-9-3-4-10-28(26)39-2/h3-4,9-10,12-13,18-19,25,36H,5-8,11,14-17,20-21H2,1-2H3
• InChIKey: AKMMXTKMSPHLHX-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}-2-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-2-methoxy-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

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): 3.0148811
• LogD (pH = 7.4): 3.507357
• Log P: 3.5195816
• 摩尔折射率: 153.2647 cm^3
• 极化性: 59.090206 Å^3
• 极化表面积: 86.21 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: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.64
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8