1,2-dimethyl-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 491050
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c([nH]cc1CN1CC(N(CC1)C)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1C)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C16H22N4/c1-13-11-20(9-8-19(13)2)12-15-10-17-16(18-15)14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,17,18)
• InChIKey: MZZQMNURTKQAOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7272119
• LogD (pH = 7.4): 1.2313751
• Log P: 2.1661093
• 摩尔折射率: 92.6038 cm^3
• 极化性: 32.666798 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.66
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3