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

• ChemBase ID: 66378
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(CCC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C11H14N2O/c14-11-3-7-13(8-4-11)9-10-1-5-12-6-2-10/h1-2,5-6H,3-4,7-9H2
• InChIKey: HGXOGFPPULJEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126832-82-4
• MDL Number: MFCD05864751
• PubChem SID: 162032116
• PubChem CID: 10997815

CALCULATED PROPERTIES

• Acid pKa: 17.96177
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.099214435
• LogD (pH = 7.4): 0.653341
• Log P: 0.6799335
• Molar Refractivity: 54.9192 cm^3
• Polarizability: 21.34375 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+%