ethyl 4-(2-methyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 463362
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(nc([nH]c1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1c[nH]c(n1)C
• InChI: InChI=1S/C12H18N4O3/c1-3-19-12(18)16-6-4-15(5-7-16)11(17)10-8-13-9(2)14-10/h8H,3-7H2,1-2H3,(H,13,14)
• InChIKey: ZZDFNLWQMVFNQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.420635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31490788
• LogD (pH = 7.4): -0.28859082
• Log P: -0.28820372
• 摩尔折射率: 68.6468 cm^3
• 极化性: 25.915766 Å^3
• 极化表面积: 78.53 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: 0.57
• LOG S: -3.0
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1