methyl 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 754775
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(C(=O)N2Cc3c([nH]cn3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H20N4O3/c1-21-14(20)18-6-3-2-4-12(18)13(19)17-7-5-10-11(8-17)16-9-15-10/h9,12H,2-8H2,1H3,(H,15,16)
• InChIKey: HSDSLTIQFBTMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.444825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89556366
• LogD (pH = 7.4): -0.38093743
• Log P: -0.36426666
• 摩尔折射率: 75.8131 cm^3
• 极化性: 29.124552 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.19
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2