4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 816847
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C15H23N5O2/c1-18(2)15(22)19-6-3-11(4-7-19)14(21)20-8-5-12-13(9-20)17-10-16-12/h10-11H,3-9H2,1-2H3,(H,16,17)
• InChIKey: GCVHKGCWPPGKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: N,N-dimethyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8682524
• LogD (pH = 7.4): -1.3536177
• Log P: -1.3369462
• 摩尔折射率: 83.0696 cm^3
• 极化性: 31.379225 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.48
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1