1-(diphenylmethyl)-4-(1H-imidazol-2-ylmethyl)piperazine

• ChemBase编号: 321487
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H24N4/c1-3-7-18(8-4-1)21(19-9-5-2-6-10-19)25-15-13-24(14-16-25)17-20-22-11-12-23-20/h1-12,21H,13-17H2,(H,22,23)
• InChIKey: LFJGUGPXZZAKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-(1H-imidazol-2-ylmethyl)piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-(1H-imidazol-2-ylmethyl)piperazine
• 别名: 1-(diphenylmethyl)-4-(1H-imidazol-2-ylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 12.618462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26779345
• LogD (pH = 7.4): 2.4877522
• Log P: 3.2251718
• 摩尔折射率: 101.828 cm^3
• 极化性: 39.752583 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: 2.3
• LOG S: -2.58
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5