1-(2,3-dimethylphenyl)piperidin-4-one

• ChemBase ID: 306510
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(c2c(c(ccc2)C)C)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C13H17NO/c1-10-4-3-5-13(11(10)2)14-8-6-12(15)7-9-14/h3-5H,6-9H2,1-2H3
• InChIKey: LWJVIJIPTFNWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)piperidin-4-one
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)piperidin-4-one
• Synonyms: 1-(2,3-dimethylphenyl)piperidin-4-one

Database IDs

• CAS Number: 938458-78-7
• MDL Number: MFCD09055174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0363543
• LogD (pH = 7.4): 3.0903618
• Log P: 3.0910957
• Molar Refractivity: 63.0444 cm^3
• Polarizability: 23.553394 Å^3
• Polar Surface Area: 20.31 Å^2