1-(pyridin-3-ylmethyl)piperidin-4-one

• ChemBase ID: 263142
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(Cc2cnccc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C11H14N2O/c14-11-3-6-13(7-4-11)9-10-2-1-5-12-8-10/h1-2,5,8H,3-4,6-7,9H2
• InChIKey: OTULPMPRCARKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)piperidin-4-one
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)piperidin-4-one
• Synonyms: 1-(pyridin-3-ylmethyl)piperidin-4-one

Database IDs

• CAS Number: 41661-57-8
• MDL Number: MFCD09038179
• PubChem SID: 164319052
• PubChem CID: 6421624

CALCULATED PROPERTIES

• Acid pKa: 17.971834
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.014479628
• LogD (pH = 7.4): 0.65883756
• Log P: 0.6799335
• Molar Refractivity: 54.9192 cm^3
• Polarizability: 21.344006 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

Product Information

• Purity: 95%