4-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 822062
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1)N(C)C
• InChI: InChI=1S/C17H21N5O2/c1-20(2)17(24)22-11-9-21(10-12-22)16(23)14-6-4-3-5-13(14)15-18-7-8-19-15/h3-8H,9-12H2,1-2H3,(H,18,19)
• InChIKey: DFYXRTYLMHGUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylpiperazine-1-carboxamide

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): -0.20024234
• LogD (pH = 7.4): 0.34642088
• Log P: 0.36535898
• 摩尔折射率: 101.7776 cm^3
• 极化性: 34.758858 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.31
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2