(3S)-3-(naphthalen-1-yl)piperazin-2-one

• ChemBase ID: 808377
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C1(=O)[C@@H](NCCN1)c1c2ccccc2ccc1
• Canonical SMILES: O=C1NCCN[C@H]1c1cccc2c1cccc2
• InChI: InChI=1S/C14H14N2O/c17-14-13(15-8-9-16-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15H,8-9H2,(H,16,17)/t13-/m0/s1
• InChIKey: WEHDHDATEOHXOL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(naphthalen-1-yl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(naphthalen-1-yl)piperazin-2-one
• Synonyms: (S)-3-NAPHTHALEN-1-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.423849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.19126971
• LogD (pH = 7.4): 1.3693863
• Log P: 1.4562196
• Molar Refractivity: 66.336 cm^3
• Polarizability: 27.25113 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%