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

• ChemBase ID: 240041
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: N1(C(=O)CCC(=O)O)CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClN2O3/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: SYIILVHSINFZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03361824
• PubChem SID: 164295951
• PubChem CID: 840239

CALCULATED PROPERTIES

• Acid pKa: 4.2910843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.306354
• LogD (pH = 7.4): -1.4175087
• Log P: 1.3649918
• Molar Refractivity: 76.506 cm^3
• Polarizability: 29.11841 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.389

Product Information

• Purity: 95%