1-(1H-imidazole-2-carbonyl)-2-methyl-4-(4-methylphenyl)piperazine

• ChemBase编号: 558469
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)c2ncc[nH]2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O/c1-12-3-5-14(6-4-12)19-9-10-20(13(2)11-19)16(21)15-17-7-8-18-15/h3-8,13H,9-11H2,1-2H3,(H,17,18)
• InChIKey: YETJKHKUIVEXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-2-carbonyl)-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-(1H-imidazole-2-carbonyl)-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 1-(1H-imidazol-2-ylcarbonyl)-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.815902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1823466
• LogD (pH = 7.4): 2.196741
• Log P: 2.1985493
• 摩尔折射率: 83.3704 cm^3
• 极化性: 30.963697 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2