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

• ChemBase ID: 294069
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: n1ccc(cc1)N1CCC(=O)CC1C
• Canonical SMILES: O=C1CCN(C(C1)C)c1ccncc1
• InChI: InChI=1S/C11H14N2O/c1-9-8-11(14)4-7-13(9)10-2-5-12-6-3-10/h2-3,5-6,9H,4,7-8H2,1H3
• InChIKey: KMTPKTMVGBAVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(pyridin-4-yl)piperidin-4-one
• IUPAC Traditional name: 2-methyl-1-(pyridin-4-yl)piperidin-4-one
• Synonyms: 1-Pyridin-4-yl-methylpiperidin-4-one

Database IDs

• CAS Number: 126832-82-4
• MDL Number: MFCD05864751
• PubChem SID: 180679600
• PubChem CID: 53403380

CALCULATED PROPERTIES

• Acid pKa: 18.80119
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2798858
• LogD (pH = 7.4): 0.41068467
• Log P: 1.2631556
• Molar Refractivity: 55.2239 cm^3
• Polarizability: 20.95368 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%