3-[(2H4)pyridine-3-carbonyl]piperidin-2-one

• ChemBase ID: 177158
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1cncc(c1)C(=O)C1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1C(=O)c1cccnc1
• InChI: InChI=1S/C11H12N2O2/c14-10(8-3-1-5-12-7-8)9-4-2-6-13-11(9)15/h1,3,5,7,9H,2,4,6H2,(H,13,15)
• InChIKey: AKBAXTWXMULZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₄)pyridine-3-carbonyl]piperidin-2-one
• IUPAC Traditional name: 3-[(^2H₄)pyridine-3-carbonyl]piperidin-2-one
• Synonyms: 3-[3-(Pyridinyl-d4)carbonyl]-2-piperidinone; 6-(3-Pyridinylcarbonyl)valerolactam-d4

Database IDs

• PubChem SID: 164233068
• PubChem CID: 46782821

CALCULATED PROPERTIES

• Acid pKa: 11.615355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12918514
• LogD (pH = 7.4): 0.13608937
• Log P: 0.13620487
• Molar Refractivity: 54.8108 cm^3
• Polarizability: 21.053965 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - P991677

Labelled Anabaseine intermediate.