5-(2-methylphenyl)piperidin-2-one

• ChemBase ID: 71832
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C1C(=O)NCC(C1)c1c(cccc1)C
• Canonical SMILES: O=C1CCC(CN1)c1ccccc1C
• InChI: InChI=1S/C12H15NO/c1-9-4-2-3-5-11(9)10-6-7-12(14)13-8-10/h2-5,10H,6-8H2,1H3,(H,13,14)
• InChIKey: YIIVRXWZYPONEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)piperidin-2-one
• IUPAC Traditional name: 5-(2-methylphenyl)piperidin-2-one
• Synonyms: 5-(2-Methylphenyl)piperidin-2-one

Database IDs

• PubChem SID: 162103753
• PubChem CID: 6618756

CALCULATED PROPERTIES

• Acid pKa: 14.905899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8771573
• LogD (pH = 7.4): 1.8771576
• Log P: 1.8771576
• Molar Refractivity: 56.4667 cm^3
• Polarizability: 21.781715 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT