1,3-dibenzylpiperazine-2,5-dione

• ChemBase ID: 116865
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: N1(C(=O)C(NC(=O)C1)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(Cc2ccccc2)C(=O)C(N1)Cc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c21-17-13-20(12-15-9-5-2-6-10-15)18(22)16(19-17)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,21)
• InChIKey: CUSGSDUYPXBYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibenzylpiperazine-2,5-dione
• IUPAC Traditional name: 1,3-dibenzylpiperazine-2,5-dione
• Synonyms: 1,3-dibenzylpiperazine-2,5-dione

Database IDs

• MDL Number: MFCD16631766
• PubChem SID: 162102453
• PubChem CID: 13350598

CALCULATED PROPERTIES

• Acid pKa: 11.370294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9626728
• LogD (pH = 7.4): 1.9626321
• Log P: 1.9626733
• Molar Refractivity: 84.2292 cm^3
• Polarizability: 32.656498 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.174

Product Information

• Purity: 95+%