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

• ChemBase编号: 711017
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CN1CCCCC1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CN1CCCCC1
• InChI: InChI=1S/C14H22N4O/c19-14(11-17-7-3-1-4-8-17)16-13-10-15-12-6-2-5-9-18(12)13/h10H,1-9,11H2,(H,16,19)
• InChIKey: XJBKHCLWSWYFJG-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}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(piperidin-1-yl)acetamide
• 别名: 2-piperidin-1-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.4295025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1986747
• LogD (pH = 7.4): 0.76894116
• Log P: 0.9419542
• 摩尔折射率: 75.5338 cm^3
• 极化性: 28.51332 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3