3-benzyl-1-cyclopropylpiperazine-2,5-dione

• ChemBase ID: 117035
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N1(C(=O)C(NC(=O)C1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C1C(NC(=O)CN1C1CC1)Cc1ccccc1
• InChI: InChI=1S/C14H16N2O2/c17-13-9-16(11-6-7-11)14(18)12(15-13)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,17)
• InChIKey: GUMPBYSEIZBIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-cyclopropylpiperazine-2,5-dione
• IUPAC Traditional name: 3-benzyl-1-cyclopropylpiperazine-2,5-dione
• Synonyms: 3-benzyl-1-cyclopropylpiperazine-2,5-dione

Database IDs

• MDL Number: MFCD21091980
• PubChem SID: 162101928
• PubChem CID: 52992063

CALCULATED PROPERTIES

• Acid pKa: 11.317702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70376414
• LogD (pH = 7.4): 0.70371825
• Log P: 0.70376474
• Molar Refractivity: 66.8278 cm^3
• Polarizability: 26.024057 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.039

Product Information

• Purity: 95%