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

• ChemBase ID: 66372
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(CCC(=O)CC1)Cc1ccccn1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C11H14N2O/c14-11-4-7-13(8-5-11)9-10-3-1-2-6-12-10/h1-3,6H,4-5,7-9H2
• InChIKey: LQHWXULWFQQUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)piperidin-4-one; 1-[(pyridin-2-yl)methyl]piperidin-4-one
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)piperidin-4-one
• Synonyms: 1-(pyridin-2-ylmethyl)piperidin-4-one; 1-Pyridin-2-ylmethylpiperidin-4-one

Database IDs

• CAS Number: 41661-56-7
• MDL Number: MFCD05864492
• PubChem SID: 162032110
• PubChem CID: 11229258

CALCULATED PROPERTIES

• Acid pKa: 17.882196
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.52871746
• LogD (pH = 7.4): 0.75754124
• Log P: 0.76140535
• Molar Refractivity: 54.397 cm^3
• Polarizability: 21.344852 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.329

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%