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

• ChemBase编号: 409180
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(ccn1)C)CN1CCN(CCc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CCN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H26N4/c1-16-5-3-4-6-17(16)7-9-21-11-13-22(14-12-21)15-18-19-8-10-20(18)2/h3-6,8,10H,7,9,11-15H2,1-2H3
• InChIKey: KISQLFMREWCBAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.79
• 极化表面积: 24.3 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.63292223
• LogD (pH = 7.4): 1.5353775
• Log P: 2.4666903
• 摩尔折射率: 92.2381 cm^3
• 极化性: 35.424316 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5