1-(pyridin-4-yl)piperidin-4-one

• ChemBase ID: 69224
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(CCC(=O)CC1)c1ccncc1
• Canonical SMILES: O=C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C10H12N2O/c13-10-3-7-12(8-4-10)9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2
• InChIKey: MAXMUBIIZUKOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)piperidin-4-one
• IUPAC Traditional name: 1-(pyridin-4-yl)piperidin-4-one
• Synonyms: 1-Pyridin-4-ylpiperidin-4-one

Database IDs

• CAS Number: 126832-81-3
• MDL Number: MFCD09030756
• PubChem SID: 162034952
• PubChem CID: 11332793

CALCULATED PROPERTIES

• Acid pKa: 18.64799
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13678373
• LogD (pH = 7.4): -0.011041964
• Log P: 0.84658056
• Molar Refractivity: 50.8051 cm^3
• Polarizability: 19.113182 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.951

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%