methyl 4-(piperazin-1-yl)benzoate

• ChemBase编号: 306899
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCNCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-12(15)10-2-4-11(5-3-10)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
• InChIKey: BFFGYMOQOGMTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(piperazin-1-yl)benzoate
• 别名: methyl 4-piperazin-1-ylbenzoate

登记号

• CAS号: 163210-97-7
• MDL号: MFCD08234800

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): -1.4401249
• LogD (pH = 7.4): 0.096839495
• Log P: 1.5488383
• 摩尔折射率: 63.2673 cm^3
• 极化性: 24.048773 Å^3
• 极化表面积: 41.57 Å^2
• 质子受体: 3