2-(1H-imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 850823
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)Cn2cncc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cn1cncc1)c1ccccc1C
• InChI: InChI=1S/C17H22N4O/c1-14-5-3-4-6-16(14)20-9-10-21(15(2)11-20)17(22)12-19-8-7-18-13-19/h3-8,13,15H,9-12H2,1-2H3
• InChIKey: CHKJGWOKNLMJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-(1H-imidazol-1-ylacetyl)-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3327832
• LogD (pH = 7.4): 1.8055964
• Log P: 1.8650808
• 摩尔折射率: 87.6183 cm^3
• 极化性: 33.00987 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.59
• LOG S: -2.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3