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

• ChemBase ID: 278483
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N1(C(=O)CCCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C1CCCCN1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H15NO2/c1-10(15)11-5-7-12(8-6-11)14-9-3-2-4-13(14)16/h5-8H,2-4,9H2,1H3
• InChIKey: GTJQQHXVUUSXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)piperidin-2-one
• IUPAC Traditional name: 1-(4-acetylphenyl)piperidin-2-one
• Synonyms: 1-(4-acetylphenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD11103757
• PubChem SID: 164334393
• PubChem CID: 20716277

CALCULATED PROPERTIES

• Acid pKa: 16.108582
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3042414
• LogD (pH = 7.4): 1.3042414
• Log P: 1.3042414
• Molar Refractivity: 61.936 cm^3
• Polarizability: 23.734848 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%