ethyl 4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 412539
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-3-25-18(24)22-11-9-21(10-12-22)17(23)15-13(2)19-16(20-15)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3,(H,19,20)
• InChIKey: DDXCJUJRIPFEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 摩尔折射率: 104.4574 cm^3
• 极化性: 36.089222 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
• Acid pKa: 10.568486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8068748
• LogD (pH = 7.4): 1.8127263
• Log P: 1.8130631

Provided by Chembridge

• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.92