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

• ChemBase编号: 720167
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-18-8-6-7-11-21(18)16-26-12-14-27(15-13-26)17-22-19(2)24-23(25-22)20-9-4-3-5-10-20/h3-11H,12-17H2,1-2H3,(H,24,25)
• InChIKey: ZJSKBMFUDJQPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-(2-methylbenzyl)-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): 1.0628536
• LogD (pH = 7.4): 3.2642815
• Log P: 4.1869903
• 摩尔折射率: 122.9885 cm^3
• 极化性: 43.985447 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -3.61
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5