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

• ChemBase编号: 610566
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H24N4/c1-13-11-21(10-9-20(13)3)12-16-14(2)18-17(19-16)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,18,19)
• InChIKey: APIUPJBSGRUJHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7607387
• LogD (pH = 7.4): 1.3974999
• Log P: 2.3656707
• 摩尔折射率: 97.7535 cm^3
• 极化性: 34.431087 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: 3.0
• LOG S: -2.18
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3