3-benzyl-6-(1H-imidazol-4-ylmethyl)piperazine-2,5-dione

• ChemBase ID: 103852
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: O=C1NC(Cc2c[nH]cn2)C(=O)NC1Cc1ccccc1
• Canonical SMILES: O=C1NC(Cc2c[nH]cn2)C(=O)NC1Cc1ccccc1
• InChI: InChI=1S/C15H16N4O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20)
• InChIKey: HLXXMJDWTBXTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-(1H-imidazol-4-ylmethyl)piperazine-2,5-dione
• IUPAC Traditional name: 3-benzyl-6-(1H-imidazol-4-ylmethyl)piperazine-2,5-dione
• Synonyms: CYCLO(HIS-PHE)

Database IDs

• CAS Number: 56586-95-9
• PubChem SID: 162092416
• PubChem CID: 3611370

CALCULATED PROPERTIES

• Acid pKa: 10.719317
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6313432
• LogD (pH = 7.4): 0.10047683
• Log P: 0.15096813
• Molar Refractivity: 76.2098 cm^3
• Polarizability: 29.48996 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C