3-[4-(4-fluorophenyl)piperazin-1-yl]propanoic acid

• ChemBase编号: 121140
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: N1(c2ccc(cc2)F)CCN(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C13H17FN2O2/c14-11-1-3-12(4-2-11)16-9-7-15(8-10-16)6-5-13(17)18/h1-4H,5-10H2,(H,17,18)
• InChIKey: OJEVCLMHRBHIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[4-(4-fluorophenyl)piperazin-1-yl]propanoic acid
• 别名: 3-(4-(4-fluorophenyl)piperazin-1-yl)propanoic acid

登记号

• PubChem SID: 162215493
• PubChem CID: 22337285

理论计算性质

• Acid pKa: 3.4575493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93322283
• LogD (pH = 7.4): -0.97836006
• Log P: -0.9324243
• 摩尔折射率: 67.5371 cm^3
• 极化性: 25.365953 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true