ethyl 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}piperidine-1-carboxylate

• ChemBase编号: 592121
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12c([nH]cn1)CCN(C2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H22N4O2/c1-2-20-14(19)17-6-3-11(4-7-17)18-8-5-12-13(9-18)16-10-15-12/h10-11H,2-9H2,1H3,(H,15,16)
• InChIKey: VTQUAZAEADVKHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7354656
• LogD (pH = 7.4): -0.44595304
• Log P: -0.16136783
• 摩尔折射率: 76.4253 cm^3
• 极化性: 29.31022 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.81
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3