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

• ChemBase ID: 117034
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N1(C(=O)C(NC(=O)C1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1N(CC(=O)NC1c1ccccc1)C1CC1
• InChI: InChI=1S/C13H14N2O2/c16-11-8-15(10-6-7-10)13(17)12(14-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,14,16)
• InChIKey: XWSJLQNWKJSVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20877889
• PubChem SID: 162102244
• PubChem CID: 52992062

CALCULATED PROPERTIES

• Acid pKa: 10.91284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41510203
• LogD (pH = 7.4): 0.41498542
• Log P: 0.41510352
• Molar Refractivity: 62.0728 cm^3
• Polarizability: 24.182737 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.951

Product Information

• Purity: 95%