ethyl 4-[2-(1H-imidazol-2-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 646746
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-2-24-17(23)21-11-9-20(10-12-21)16(22)14-6-4-3-5-13(14)15-18-7-8-19-15/h3-8H,2,9-12H2,1H3,(H,18,19)
• InChIKey: DEGAEMLTPMSEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(1H-imidazol-2-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(1H-imidazol-2-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[2-(1H-imidazol-2-yl)benzoyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.354417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6620502
• LogD (pH = 7.4): 1.2087134
• Log P: 1.2276515
• 摩尔折射率: 99.6797 cm^3
• 极化性: 34.324005 Å^3
• 极化表面积: 78.53 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: -0.53
• LOG S: -2.45
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4