N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(2-methylpropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 732086
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CN(C(=O)CC1)CC(C)C
• Canonical SMILES: CC(CN1CC(CCC1=O)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)10-20-11-13(6-7-16(20)22)17(23)19-15-9-18-14-5-3-4-8-21(14)15/h9,12-13H,3-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: UEEUYUOJGIASTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-isobutyl-6-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4555231
• LogD (pH = 7.4): 1.1046185
• Log P: 1.1350259
• 摩尔折射率: 88.9048 cm^3
• 极化性: 33.737972 Å^3
• 极化表面积: 67.23 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: 1.3
• LOG S: -2.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4