5-oxo-5-{3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl}pentanoic acid

• ChemBase ID: 21760
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCc1ccccc1)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CCNC(=O)C1CC(=O)OCCc1ccccc1
• InChI: InChI=1S/C19H24N2O6/c22-16(7-4-8-17(23)24)21-11-10-20-19(26)15(21)13-18(25)27-12-9-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,26)(H,23,24)
• InChIKey: QYSWBUUPPFQFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-{3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl}pentanoic acid
• IUPAC Traditional name: 5-oxo-5-{3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl}pentanoic acid
• Synonyms: 5-Oxo-5-{3-oxo-2-[2-oxo-2-(phenethyloxy)ethyl]-1-piperazinyl}pentanoic acid

Database IDs

• MDL Number: MFCD05881364
• PubChem SID: 160985067
• PubChem CID: 4949708

CALCULATED PROPERTIES

• Acid pKa: 4.000939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0129187
• LogD (pH = 7.4): -2.662867
• Log P: 0.49566776
• Molar Refractivity: 95.2541 cm^3
• Polarizability: 37.33225 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false