4-(2-methylphenyl)piperazine-1-carboximidamide

• ChemBase编号: 307538
• 分子式: C12H18N4
• 平均质量: 218.29812
• 单一同位素质量: 218.1531466
• SMILES: C(=N)(N1CCN(c2c(C)cccc2)CC1)N
• Canonical SMILES: NC(=N)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C12H18N4/c1-10-4-2-3-5-11(10)15-6-8-16(9-7-15)12(13)14/h2-5H,6-9H2,1H3,(H3,13,14)
• InChIKey: YEFOEEBRIHEZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenyl)piperazine-1-carboximidamide
• IUPAC传统名: 4-(2-methylphenyl)piperazine-1-carboximidamide
• 别名: 4-(2-methylphenyl)piperazine-1-carboximidamide

登记号

• MDL号: MFCD06741953

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8614391
• LogD (pH = 7.4): -0.8591461
• Log P: 1.5544076
• 摩尔折射率: 77.5179 cm^3
• 极化性: 24.7098 Å^3
• 极化表面积: 56.35 Å^2