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

• ChemBase ID: 306508
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(c2ccc(cc2)C)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C12H15NO/c1-10-2-4-11(5-3-10)13-8-6-12(14)7-9-13/h2-5H,6-9H2,1H3
• InChIKey: JWWPZSUQVZPAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105123-89-5
• MDL Number: MFCD05864504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5166137
• LogD (pH = 7.4): 2.5768497
• Log P: 2.5776744
• Molar Refractivity: 58.0032 cm^3
• Polarizability: 21.78683 Å^3
• Polar Surface Area: 20.31 Å^2