5-[4-(4-fluorophenyl)piperazin-1-yl]-5-oxopentanoic acid

• ChemBase ID: 60070
• Molecular Formular: C15H19FN2O3
• Molecular Mass: 294.3213632
• Monoisotopic Mass: 294.1379707
• SMILES: N1(C(=O)CCCC(=O)O)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)F)CCCC(=O)O
• InChI: InChI=1S/C15H19FN2O3/c16-12-4-6-13(7-5-12)17-8-10-18(11-9-17)14(19)2-1-3-15(20)21/h4-7H,1-3,8-11H2,(H,20,21)
• InChIKey: WRHRAYXDNAARBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-fluorophenyl)piperazin-1-yl]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[4-(4-fluorophenyl)piperazin-1-yl]-5-oxopentanoic acid
• Synonyms: 5-(4-(4-fluorophenyl)piperazin-1-yl)-5-oxopentanoic acid; 5-[4-(4-Fluorophenyl)piperazin-1-yl]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD02680374
• PubChem SID: 162025811
• PubChem CID: 735745

CALCULATED PROPERTIES

• Molar Refractivity: 76.5186 cm^3
• Polarizability: 28.778446 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.4368634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43774167
• LogD (pH = 7.4): -1.3168969
• Log P: 1.3802669

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false