1-(3-methylbenzoyl)piperidin-4-one

• ChemBase ID: 270800
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C(=O)(N1CCC(=O)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C13H15NO2/c1-10-3-2-4-11(9-10)13(16)14-7-5-12(15)6-8-14/h2-4,9H,5-8H2,1H3
• InChIKey: GDXICIFDUKYJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzoyl)piperidin-4-one
• IUPAC Traditional name: 1-(3-methylbenzoyl)piperidin-4-one
• Synonyms: 1-[(3-methylphenyl)carbonyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09938281
• PubChem SID: 164326710
• PubChem CID: 24699374

CALCULATED PROPERTIES

• Acid pKa: 18.670404
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.767622
• LogD (pH = 7.4): 1.767623
• Log P: 1.767623
• Molar Refractivity: 62.4464 cm^3
• Polarizability: 23.475775 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%