1-(2-methylbenzoyl)piperidin-4-one

• ChemBase ID: 270696
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C(=O)(N1CCC(=O)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C13H15NO2/c1-10-4-2-3-5-12(10)13(16)14-8-6-11(15)7-9-14/h2-5H,6-9H2,1H3
• InChIKey: OXHVRXMYJFCTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylbenzoyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-methylbenzoyl)piperidin-4-one
• Synonyms: 1-[(2-methylphenyl)carbonyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09945852
• PubChem SID: 164326606
• PubChem CID: 17896361

CALCULATED PROPERTIES

• Acid pKa: 18.669615
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7676219
• LogD (pH = 7.4): 1.767623
• Log P: 1.767623
• Molar Refractivity: 62.4464 cm^3
• Polarizability: 23.476664 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%