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

• ChemBase编号: 787835
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1c([nH]cc1CN1CCN(Cc2c(C)cccc2)CC1)c1ccccc1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-18-7-5-6-10-20(18)16-25-11-13-26(14-12-25)17-21-15-23-22(24-21)19-8-3-2-4-9-19/h2-10,15H,11-14,16-17H2,1H3,(H,23,24)
• InChIKey: QERLTJCSUOIDDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1073376
• LogD (pH = 7.4): 3.0878959
• Log P: 3.987429
• 摩尔折射率: 117.8388 cm^3
• 极化性: 42.221428 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: 4.55
• LOG S: -3.1
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5