1-methyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 602299
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C16H22N4/c1-13-15(12-20-10-8-19(2)9-11-20)18-16(17-13)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,17,18)
• InChIKey: VYTGQQHHKOMNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• 别名: 1-methyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.520194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93059754
• LogD (pH = 7.4): 1.2240123
• Log P: 1.9490956
• 摩尔折射率: 93.3347 cm^3
• 极化性: 32.58454 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: 2.6
• LOG S: -1.66
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3