4-{2-[4-(4-chlorophenyl)-2-oxopyrrolidin-1-yl]acetyl}piperazin-2-one

• ChemBase ID: 126459
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: C1CN(CC(=O)N1)C(=O)CN1CC(CC1=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)CN1CC(CC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)
• InChIKey: QPKMIYNBZGPJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(4-chlorophenyl)-2-oxopyrrolidin-1-yl]acetyl}piperazin-2-one
• IUPAC Traditional name: cebaracetam
• Synonyms: Cebaracetam

Database IDs

• CAS Number: 113957-09-8
• PubChem SID: 162220793
• PubChem CID: 65919
• Unique Ingredient Identifier: Q25MNP6OC1
• Wikipedia Title: Cebaracetam

CALCULATED PROPERTIES

• Acid pKa: 13.859613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41152716
• LogD (pH = 7.4): -0.41152725
• Log P: -0.41152713
• Molar Refractivity: 85.0607 cm^3
• Polarizability: 32.85899 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled