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

• ChemBase ID: 121140
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)piperazin-1-yl]propanoic acid
• Synonyms: 3-(4-(4-fluorophenyl)piperazin-1-yl)propanoic acid

Database IDs

• PubChem SID: 162215493
• PubChem CID: 22337285

CALCULATED PROPERTIES

• Acid pKa: 3.4575493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93322283
• LogD (pH = 7.4): -0.97836006
• Log P: -0.9324243
• Molar Refractivity: 67.5371 cm^3
• Polarizability: 25.365953 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true