4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-N-(quinolin-7-yl)piperidine-1-carboxamide

• ChemBase编号: 746511
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCCC2)CC1)Nc1cc2ncccc2cc1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCCC1)Nc1ccc2c(c1)nccc2
• InChI: InChI=1S/C22H28N4O2/c27-21(25-12-1-2-13-25)8-5-17-9-14-26(15-10-17)22(28)24-19-7-6-18-4-3-11-23-20(18)16-19/h3-4,6-7,11,16-17H,1-2,5,8-10,12-15H2,(H,24,28)
• InChIKey: CGAPPNMCHZPVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-N-(quinolin-7-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-N-(quinolin-7-yl)piperidine-1-carboxamide
• 别名: 4-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-quinolin-7-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2199252
• LogD (pH = 7.4): 2.2347124
• Log P: 2.2349052
• 摩尔折射率: 110.027 cm^3
• 极化性: 42.96576 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.82
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4