1-(pyridin-2-yl)piperidin-4-one

• ChemBase ID: 257469
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(c2ncccc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C10H12N2O/c13-9-4-7-12(8-5-9)10-3-1-2-6-11-10/h1-3,6H,4-5,7-8H2
• InChIKey: CSNJUQMJDHNKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(pyridin-2-yl)piperidin-4-one
• Synonyms: 1-pyridin-2-ylpiperidin-4-one; 1-(pyridin-2-yl)piperidin-4-one

Database IDs

• CAS Number: 264608-41-5
• MDL Number: MFCD09945314
• PubChem SID: 164313379
• PubChem CID: 18348391

CALCULATED PROPERTIES

• Acid pKa: 18.474266
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68451226
• LogD (pH = 7.4): 1.411583
• Log P: 1.4410381
• Molar Refractivity: 51.1186 cm^3
• Polarizability: 19.118464 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

Product Information

• Purity: .98; 95%