2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 782310
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(C(=O)C2CN(c3c(C(=O)N)cccn3)CCC2)n(ccn1)C
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H19N5O2/c1-20-9-7-19-16(20)13(22)11-4-3-8-21(10-11)15-12(14(17)23)5-2-6-18-15/h2,5-7,9,11H,3-4,8,10H2,1H3,(H2,17,23)
• InChIKey: IPVRJNAORGQCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.687514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64048713
• LogD (pH = 7.4): 0.77279246
• Log P: 0.7747232
• 摩尔折射率: 87.0953 cm^3
• 极化性: 31.995543 Å^3
• 极化表面积: 94.11 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: 1.07
• LOG S: -2.4
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4