2-methoxy-4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 664464
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-13-17(16-8-2-3-9-18(16)22-19)21(26)24-12-6-7-15(14-24)20(25)23-10-4-5-11-23/h2-3,8-9,13,15H,4-7,10-12,14H2,1H3
• InChIKey: CBJOUUXVIGYOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2-methoxy-4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]quinoline
• 别名: 2-methoxy-4-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.140896
• LogD (pH = 7.4): 2.1409042
• Log P: 2.1409042
• 摩尔折射率: 103.0123 cm^3
• 极化性: 40.46334 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3