1-(furan-2-carbonyl)piperidin-4-one

• ChemBase ID: 269763
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(N1CCC(=O)CC1)c1occc1
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C10H11NO3/c12-8-3-5-11(6-4-8)10(13)9-2-1-7-14-9/h1-2,7H,3-6H2
• InChIKey: OOHYAFZVSIYUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)piperidin-4-one
• IUPAC Traditional name: 1-(furan-2-carbonyl)piperidin-4-one
• Synonyms: 1-[(furan-2-yl)carbonyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09937454
• PubChem SID: 164325673
• PubChem CID: 20885113

CALCULATED PROPERTIES

• Acid pKa: 18.823019
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3144482
• LogD (pH = 7.4): 0.3144482
• Log P: 0.3144482
• Molar Refractivity: 49.7961 cm^3
• Polarizability: 18.654568 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%