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

• ChemBase编号: 321915
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H24N4/c1-15-5-3-4-6-16(15)13-20-9-11-21(12-10-20)14-17-18-7-8-19(17)2/h3-8H,9-14H2,1-2H3
• InChIKey: JROSUJRFWJDORW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83503777
• LogD (pH = 7.4): 1.3250664
• Log P: 2.178029
• 摩尔折射率: 87.4831 cm^3
• 极化性: 33.655388 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.51
• LOG S: -1.56
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4