1-benzoyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazine

• ChemBase编号: 524741
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O/c1-3-17-19-14(2)16(20-17)13-21-9-11-22(12-10-21)18(23)15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3,(H,19,20)
• InChIKey: GEVHIIIZTBPLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-benzoyl-4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazine
• 别名: 1-benzoyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.4634075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20645781
• LogD (pH = 7.4): 1.4680003
• Log P: 1.5993328
• 摩尔折射率: 92.0839 cm^3
• 极化性: 34.94127 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4