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

• ChemBase编号: 394696
• 分子式: C32H40N4O5
• 平均质量: 560.6838
• 单一同位素质量: 560.2998704
• SMILES: c1(c(CN(C(=O)c2c(cc(cc2)OC)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)CCCN1CCCC1=O
• InChI: InChI=1S/C32H40N4O5/c1-22-9-10-23-18-24(31(33-28(23)17-22)35-14-4-7-25(37)21-35)20-36(16-6-15-34-13-5-8-30(34)38)32(39)27-12-11-26(40-2)19-29(27)41-3/h9-12,17-19,25,37H,4-8,13-16,20-21H2,1-3H3
• InChIKey: PXJDVNXOVXEWNG-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}-2,4-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2,4-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-2,4-dimethoxy-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8572097
• LogD (pH = 7.4): 3.3496857
• Log P: 3.3619103
• 摩尔折射率: 159.7279 cm^3
• 极化性: 61.607533 Å^3
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.82
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 8