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

• ChemBase编号: 591876
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1c([nH]cc1CN1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C15H20N4/c1-18-7-9-19(10-8-18)12-14-11-16-15(17-14)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H,16,17)
• InChIKey: DWICZMANEBXJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89505345
• LogD (pH = 7.4): 1.0548577
• Log P: 1.7495342
• 摩尔折射率: 88.185 cm^3
• 极化性: 30.82023 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: 2.38
• LOG S: -1.3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3