3-(naphthalen-2-yl)piperazin-2-one

• ChemBase ID: 808379
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C1(=O)C(NCCN1)c1ccc2c(cccc2)c1
• Canonical SMILES: O=C1NCCNC1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H14N2O/c17-14-13(15-7-8-16-14)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13,15H,7-8H2,(H,16,17)
• InChIKey: AOCSMUHMHHJOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-(naphthalen-2-yl)piperazin-2-one
• Synonyms: 3-NAPHTHALEN-2-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.411689
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3993482
• LogD (pH = 7.4): 1.4024847
• Log P: 1.4562196
• Molar Refractivity: 66.336 cm^3
• Polarizability: 27.250038 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%