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

• ChemBase编号: 685448
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H24N4O3/c1-23-11-15(21)19-7-4-5-12(10-19)16(22)18-14-9-17-13-6-2-3-8-20(13)14/h9,12H,2-8,10-11H2,1H3,(H,18,22)
• InChIKey: NAMZNRAOYHOUEM-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-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.706984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78411144
• LogD (pH = 7.4): -0.13501225
• Log P: -0.104604326
• 摩尔折射率: 86.2597 cm^3
• 极化性: 32.627636 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.98
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4