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

• ChemBase ID: 308217
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: C(=O)(N1CCC(=O)CC1)c1cnccc1
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C11H12N2O2/c14-10-3-6-13(7-4-10)11(15)9-2-1-5-12-8-9/h1-2,5,8H,3-4,6-7H2
• InChIKey: WELBEWFYIJELTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)piperidin-4-one
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)piperidin-4-one
• Synonyms: 1-(3-pyridinylcarbonyl)-4-piperidinone

Database IDs

• CAS Number: 502925-00-0
• MDL Number: MFCD09945997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.031586282
• LogD (pH = 7.4): 0.036466483
• Log P: 0.036529142
• Molar Refractivity: 55.2483 cm^3
• Polarizability: 20.837616 Å^3
• Polar Surface Area: 50.27 Å^2