1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione

• ChemBase ID: 162317
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C1N(C(=O)CN(C1=O)C(CO)c1ccccc1)C(CO)c1ccccc1
• Canonical SMILES: OCC(N1CC(=O)N(CC1=O)C(c1ccccc1)CO)c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-13-17(15-7-3-1-4-8-15)21-11-20(26)22(12-19(21)25)18(14-24)16-9-5-2-6-10-16/h1-10,17-18,23-24H,11-14H2
• InChIKey: QBDNINOGEAFNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione
• IUPAC Traditional name: 1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione
• Synonyms: 1,4-Bis-(2-hydroxy-1-phenylethyl)piperazine-2,5-dione

Database IDs

• CAS Number: 7592-99-6
• PubChem SID: 162256452
• PubChem CID: 45038372

CALCULATED PROPERTIES

• Acid pKa: 14.700292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.425062
• LogD (pH = 7.4): 0.42506197
• Log P: 0.425062
• Molar Refractivity: 96.5506 cm^3
• Polarizability: 37.58488 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Low Melting Solid