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

• ChemBase编号: 306907
• 分子式: C13H16FNO2
• 平均质量: 237.2700432
• 单一同位素质量: 237.11650698
• SMILES: N1(C(C(=O)O)c2ccc(cc2)F)CCCCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C13H16FNO2/c14-11-6-4-10(5-7-11)12(13(16)17)15-8-2-1-3-9-15/h4-7,12H,1-3,8-9H2,(H,16,17)
• InChIKey: PQBVXGNUOLWTCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08669777

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13134618
• LogD (pH = 7.4): -0.13849607
• Log P: -0.13134024
• 摩尔折射率: 62.789 cm^3
• 极化性: 24.202868 Å^3
• 极化表面积: 40.54 Å^2