1-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 602926
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCCC(C1)N1CCCC1=O)O
• InChI: InChI=1S/C20H25N3O2/c1-14-6-7-15-11-16(20(25)21-18(15)10-14)12-22-8-2-4-17(13-22)23-9-3-5-19(23)24/h6-7,10-11,17H,2-5,8-9,12-13H2,1H3,(H,21,25)
• InChIKey: SWJNHQCCSNUGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.698132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18019935
• LogD (pH = 7.4): 1.537102
• Log P: 2.8147173
• 摩尔折射率: 98.2544 cm^3
• 极化性: 39.009705 Å^3

Provided by Chembridge

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.31