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

• ChemBase ID: 143815
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: Cc1ccccc1N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C12H15NO/c1-10-4-2-3-5-12(10)13-8-6-11(14)7-9-13/h2-5H,6-9H2,1H3
• InChIKey: UNCRRVZLEDFGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-methylphenyl)piperidin-4-one
• Synonyms: 1-(2-Methylphenyl)piperidin-4-one; 1-(2-methylphenyl)piperidin-4-one

Database IDs

• CAS Number: 218610-72-1
• MDL Number: MFCD09055172
• PubChem SID: 162238032
• PubChem CID: 22615417

CALCULATED PROPERTIES

• Acid pKa: 18.210783
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5400074
• LogD (pH = 7.4): 2.5771792
• Log P: 2.5776744
• Molar Refractivity: 58.0032 cm^3
• Polarizability: 21.787764 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H15NO

DETAILS

Sigma Aldrich - CBR00485

Other Notes
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