1-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-4-yl]pyrrolidin-2-one

• ChemBase编号: 333834
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CCC(N3C(=O)CCC3)CC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H25N3O2/c1-14-5-3-6-17-18(13-15(2)22-20(14)17)21(26)23-11-8-16(9-12-23)24-10-4-7-19(24)25/h3,5-6,13,16H,4,7-12H2,1-2H3
• InChIKey: XAXAQUACEKUPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-4-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-4-yl]pyrrolidin-2-one
• 别名: 1-{1-[(2,8-dimethylquinolin-4-yl)carbonyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5505106
• LogD (pH = 7.4): 1.5543388
• Log P: 1.5543879
• 摩尔折射率: 101.1014 cm^3
• 极化性: 39.633217 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2