1-[3-(1H-imidazol-2-yl)benzoyl]-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 464112
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cccc(c1)c1ncc[nH]1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-16-6-3-4-9-20(16)25-12-13-26(17(2)15-25)22(27)19-8-5-7-18(14-19)21-23-10-11-24-21/h3-11,14,17H,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: NCGCPQPABPVJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1730182
• LogD (pH = 7.4): 3.817165
• Log P: 3.8457747
• 摩尔折射率: 118.9948 cm^3
• 极化性: 41.230484 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3