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

• ChemBase编号: 377817
• 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(c(OC)ccc2)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)CCCN1CCCC1=O
• InChI: InChI=1S/C32H40N4O5/c1-22-12-13-23-19-24(31(33-27(23)18-22)35-15-5-8-25(37)21-35)20-36(17-7-16-34-14-6-11-29(34)38)32(39)26-9-4-10-28(40-2)30(26)41-3/h4,9-10,12-13,18-19,25,37H,5-8,11,14-17,20-21H2,1-3H3
• InChIKey: LSTLRMSYOBHQTM-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}-2,3-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2,3-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-2,3-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: 61.609657 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: 4.12
• LOG S: -5.34
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 8