3-methyl-1-(2-methylphenyl)piperazine

• ChemBase编号: 306540
• 分子式: C12H18N2
• 平均质量: 190.28472
• 单一同位素质量: 190.14699859
• SMILES: N1(c2c(C)cccc2)CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1ccccc1C
• InChI: InChI=1S/C12H18N2/c1-10-5-3-4-6-12(10)14-8-7-13-11(2)9-14/h3-6,11,13H,7-9H2,1-2H3
• InChIKey: IQBYSMGFEBYDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylphenyl)piperazine
• IUPAC传统名: 3-methyl-1-(2-methylphenyl)piperazine
• 别名: 3-methyl-1-(2-methylphenyl)piperazine

登记号

• MDL号: MFCD06804052

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5696495
• LogD (pH = 7.4): 0.89087397
• Log P: 2.4753578
• 摩尔折射率: 60.702 cm^3
• 极化性: 23.271349 Å^3
• 极化表面积: 15.27 Å^2