piperidin-3-one

• ChemBase ID: 811031
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1CCNCC1=O
• Canonical SMILES: O=C1CCCNC1
• InChI: InChI=1S/C5H9NO/c7-5-2-1-3-6-4-5/h6H,1-4H2
• InChIKey: USISRUCGEISZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-one
• IUPAC Traditional name: piperidin-3-one
• Synonyms: 3-PIPERIDINONE

Database IDs

• CAS Number: 50717-82-3

CALCULATED PROPERTIES

• Acid pKa: 17.187994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8403375
• LogD (pH = 7.4): -0.36484468
• Log P: -0.15826668
• Molar Refractivity: 27.2244 cm^3
• Polarizability: 10.811152 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%