2-(4-fluorophenyl)-2-(piperazin-1-yl)acetic acid

• ChemBase编号: 306437
• 分子式: C12H15FN2O2
• 平均质量: 238.2581032
• 单一同位素质量: 238.11175595
• SMILES: N1(C(C(=O)O)c2ccc(cc2)F)CCNCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)N1CCNCC1
• InChI: InChI=1S/C12H15FN2O2/c13-10-3-1-9(2-4-10)11(12(16)17)15-7-5-14-6-8-15/h1-4,11,14H,5-8H2,(H,16,17)
• InChIKey: HRYYYIYCBGQARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-(piperazin-1-yl)acetic acid
• IUPAC传统名: (4-fluorophenyl)(piperazin-1-yl)acetic acid
• 别名: (4-fluorophenyl)(piperazin-1-yl)acetic acid

登记号

• CAS号: 853681-12-6
• MDL号: MFCD06654836

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3483502
• LogD (pH = 7.4): -1.292846
• Log P: -1.2909851
• 摩尔折射率: 61.4024 cm^3
• 极化性: 23.90053 Å^3
• 极化表面积: 52.57 Å^2