1-methyl-3-(naphthalen-2-yl)piperazine-2,5-dione

• ChemBase ID: 116849
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: C1(=O)N(CC(=O)NC1c1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H14N2O2/c1-17-9-13(18)16-14(15(17)19)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,14H,9H2,1H3,(H,16,18)
• InChIKey: SDEVZJAOONYSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(naphthalen-2-yl)piperazine-2,5-dione
• IUPAC Traditional name: 1-methyl-3-(naphthalen-2-yl)piperazine-2,5-dione
• Synonyms: 1-methyl-3-(2-naphthyl)piperazine-2,5-dione

Database IDs

• MDL Number: MFCD16631751
• PubChem SID: 162102344
• PubChem CID: 45496522

CALCULATED PROPERTIES

• Acid pKa: 11.092393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9390148
• LogD (pH = 7.4): 0.9389376
• Log P: 0.93901575
• Molar Refractivity: 71.3118 cm^3
• Polarizability: 28.725348 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.557

Product Information

• Purity: 95+%