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

• ChemBase编号: 539366
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c([nH]cc1)CN1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H22N4/c1-14-4-2-3-5-15(14)12-19-8-10-20(11-9-19)13-16-17-6-7-18-16/h2-7H,8-13H2,1H3,(H,17,18)
• InChIKey: SHYWMFHNMCCEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1321898
• LogD (pH = 7.4): 1.0944632
• Log P: 1.9543531
• 摩尔折射率: 82.5864 cm^3
• 极化性: 31.893139 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.25
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4