5-[4-(3-chlorophenyl)piperazin-1-yl]-5-oxopentanoic acid

• ChemBase ID: 59887
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: N1(C(=O)CCCC(=O)O)CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H19ClN2O3/c16-12-3-1-4-13(11-12)17-7-9-18(10-8-17)14(19)5-2-6-15(20)21/h1,3-4,11H,2,5-10H2,(H,20,21)
• InChIKey: DYHIYKFBLHNKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-chlorophenyl)piperazin-1-yl]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[4-(3-chlorophenyl)piperazin-1-yl]-5-oxopentanoic acid
• Synonyms: 5-(4-(3-chlorophenyl)piperazin-1-yl)-5-oxopentanoic acid; 5-[4-(3-Chlorophenyl)piperazin-1-yl]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD01354080
• PubChem SID: 162064650
• PubChem CID: 752992

CALCULATED PROPERTIES

• Acid pKa: 4.3884497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8846785
• LogD (pH = 7.4): -0.86952186
• Log P: 2.0287797
• Molar Refractivity: 81.107 cm^3
• Polarizability: 30.959244 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false