1-ethyl-3-phenylpiperazine-2,5-dione

• ChemBase ID: 116845
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C1(=O)N(CC(=O)NC1c1ccccc1)CC
• Canonical SMILES: CCN1CC(=O)NC(C1=O)c1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-2-14-8-10(15)13-11(12(14)16)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,13,15)
• InChIKey: BXNZRUWLEZRHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631747
• PubChem SID: 162101813
• PubChem CID: 14833682

CALCULATED PROPERTIES

• Acid pKa: 10.9841175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30634567
• LogD (pH = 7.4): 0.3062467
• Log P: 0.30634695
• Molar Refractivity: 59.6102 cm^3
• Polarizability: 23.067663 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.639

Product Information

• Purity: 95+%