3-phenyl-1-propylpiperazine-2,5-dione

• ChemBase ID: 116846
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C1(=O)N(CC(=O)NC1c1ccccc1)CCC
• Canonical SMILES: CCCN1CC(=O)NC(C1=O)c1ccccc1
• InChI: InChI=1S/C13H16N2O2/c1-2-8-15-9-11(16)14-12(13(15)17)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,14,16)
• InChIKey: PQJIZNMPBYPJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631748
• PubChem SID: 162102146
• PubChem CID: 45496519

CALCULATED PROPERTIES

• Acid pKa: 11.052116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82886827
• LogD (pH = 7.4): 0.82878363
• Log P: 0.82886934
• Molar Refractivity: 64.1342 cm^3
• Polarizability: 24.905764 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.253

Product Information

• Purity: 95+%