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

• ChemBase编号: 743737
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c2c(C(=O)N3CCN(CC3)C)cccc2)n(ccn1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C16H20N4O/c1-18-9-11-20(12-10-18)16(21)14-6-4-3-5-13(14)15-17-7-8-19(15)2/h3-8H,9-12H2,1-2H3
• InChIKey: GWRZYLLJBJEVJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6976594
• LogD (pH = 7.4): 1.0986105
• Log P: 1.2483342
• 摩尔折射率: 93.933 cm^3
• 极化性: 32.010937 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2