ethyl 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 509452
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H21N5O3/c1-2-22-14(21)19-7-5-18(6-8-19)13(20)12-11-10(3-4-15-12)16-9-17-11/h9,12,15H,2-8H2,1H3,(H,16,17)
• InChIKey: BRKHZGTWZCKKHD-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]pyridine-4-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3577251
• LogD (pH = 7.4): -1.1951892
• Log P: -1.0893748
• 摩尔折射率: 79.3253 cm^3
• 极化性: 30.57962 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.15
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3