2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoic acid

• ChemBase ID: 233577
• Molecular Formular: C18H17FN2O3
• Molecular Mass: 328.3375832
• Monoisotopic Mass: 328.12232063
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H17FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h1-8H,9-12H2,(H,23,24)
• InChIKey: WWIWGBHJEFLSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoic acid
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoic acid
• Synonyms: 2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD03086319
• PubChem SID: 164289487
• PubChem CID: 735744

CALCULATED PROPERTIES

• Acid pKa: 3.7174072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9679366
• LogD (pH = 7.4): -0.51275307
• Log P: 2.4973745
• Molar Refractivity: 88.951 cm^3
• Polarizability: 32.57001 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%