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

• ChemBase ID: 116848
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: C1(C(=O)N(CC(=O)N1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)c1cccc2c1cccc2
• InChI: InChI=1S/C15H14N2O2/c1-17-9-13(18)16-14(15(17)19)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,14H,9H2,1H3,(H,16,18)
• InChIKey: SAPXQAWBFJBNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631750
• PubChem SID: 162101877
• PubChem CID: 45496521

CALCULATED PROPERTIES

• Acid pKa: 11.097575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9390148
• LogD (pH = 7.4): 0.93893856
• Log P: 0.93901575
• Molar Refractivity: 71.3118 cm^3
• Polarizability: 28.72642 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.518

Product Information

• Purity: 95+%