3-[(naphthalen-2-yl)methyl]piperazin-2-one

• ChemBase ID: 808554
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C1(=O)C(NCCN1)Cc1ccc2c(cccc2)c1
• Canonical SMILES: O=C1NCCNC1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H16N2O/c18-15-14(16-7-8-17-15)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-6,9,14,16H,7-8,10H2,(H,17,18)
• InChIKey: MYLLYGVXNGGEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(naphthalen-2-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-(naphthalen-2-ylmethyl)piperazin-2-one
• Synonyms: 3-NAPHTHALEN-2-YLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.569643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3881312
• LogD (pH = 7.4): 1.6386582
• Log P: 1.7448807
• Molar Refractivity: 71.091 cm^3
• Polarizability: 29.100492 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%