N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-4-carboxamide

• ChemBase编号: 387417
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H20N4O/c18-13(10-4-6-14-7-5-10)16-12-9-15-11-3-1-2-8-17(11)12/h9-10,14H,1-8H2,(H,16,18)
• InChIKey: ILQATNPTJWMIPV-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}piperidine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-4-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.738698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.602273
• LogD (pH = 7.4): -2.368328
• Log P: 0.3036675
• 摩尔折射率: 70.3944 cm^3
• 极化性: 26.675247 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 0.48
• LOG S: -1.42
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 2