1-(furan-3-carbonyl)piperidin-4-one

• ChemBase ID: 259888
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cocc1)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C10H11NO3/c12-9-1-4-11(5-2-9)10(13)8-3-6-14-7-8/h3,6-7H,1-2,4-5H2
• InChIKey: KXJXEQLAOYOSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)piperidin-4-one
• IUPAC Traditional name: 1-(furan-3-carbonyl)piperidin-4-one
• Synonyms: 1-(furan-3-ylcarbonyl)piperidin-4-one

Database IDs

• MDL Number: MFCD09934412
• PubChem SID: 164315798
• PubChem CID: 24695810

CALCULATED PROPERTIES

• Acid pKa: 18.699799
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39444703
• LogD (pH = 7.4): 0.3944471
• Log P: 0.3944471
• Molar Refractivity: 49.9186 cm^3
• Polarizability: 18.651302 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.115

Product Information

• Purity: 95%