1-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 61654
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: c1(C(=O)CN2CCCCC2)cc(c(c(c1)C)O)C
• Canonical SMILES: O=C(c1cc(C)c(c(c1)C)O)CN1CCCCC1
• InChI: InChI=1S/C15H21NO2/c1-11-8-13(9-12(2)15(11)18)14(17)10-16-6-4-3-5-7-16/h8-9,18H,3-7,10H2,1-2H3
• InChIKey: ZPLAVZIYVWQJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidin-1-yl)ethanone
• Synonyms: 1-(4-Hydroxy-3,5-dimethylphenyl)-2-(piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD19982789
• PubChem SID: 162027395
• PubChem CID: 56773863

CALCULATED PROPERTIES

• Acid pKa: 8.472205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.724117
• LogD (pH = 7.4): 2.8704972
• Log P: 2.842462
• Molar Refractivity: 74.0951 cm^3
• Polarizability: 28.202208 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%