4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 59888
• Molecular Formular: C14H17FN2O3
• Molecular Mass: 280.2947832
• Monoisotopic Mass: 280.12232063
• SMILES: N1(C(=O)CCC(=O)O)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C14H17FN2O3/c15-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
• InChIKey: JCLJIIGKSJEXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-(4-(4-fluorophenyl)piperazin-1-yl)-4-oxobutanoic acid; 4-[4-(4-Fluorophenyl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01356107
• PubChem SID: 162064651
• PubChem CID: 591834

CALCULATED PROPERTIES

• Acid pKa: 4.2978764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16620712
• LogD (pH = 7.4): -1.8864731
• Log P: 0.8661962
• Molar Refractivity: 71.9176 cm^3
• Polarizability: 26.95333 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false