1-(3,5-dimethylphenyl)piperidin-4-one

• ChemBase ID: 306509
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(c2cc(cc(c2)C)C)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C13H17NO/c1-10-7-11(2)9-12(8-10)14-5-3-13(15)4-6-14/h7-9H,3-6H2,1-2H3
• InChIKey: ZWSOCTHSJFHGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)piperidin-4-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)piperidin-4-one
• Synonyms: 1-(3,5-dimethylphenyl)piperidin-4-one

Database IDs

• CAS Number: 154913-18-5
• MDL Number: MFCD05864585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0383909
• LogD (pH = 7.4): 3.090391
• Log P: 3.0910957
• Molar Refractivity: 63.0444 cm^3
• Polarizability: 23.55343 Å^3
• Polar Surface Area: 20.31 Å^2