1-(4-hydroxy-1,4-dimethylpiperidin-3-yl)ethan-1-one

• ChemBase ID: 310564
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1(C(CCN(C1)C)(O)C)C(=O)C
• Canonical SMILES: CN1CCC(C(C1)C(=O)C)(C)O
• InChI: InChI=1S/C9H17NO2/c1-7(11)8-6-10(3)5-4-9(8,2)12/h8,12H,4-6H2,1-3H3
• InChIKey: OOSYAXKYAOWSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-1,4-dimethylpiperidin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-1,4-dimethylpiperidin-3-yl)ethanone
• Synonyms: 1-(4-hydroxy-1,4-dimethylpiperidin-3-yl)ethanone

Database IDs

• CAS Number: 37994-62-0
• MDL Number: MFCD00466504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.011753
• LogD (pH = 7.4): -1.2413516
• Log P: -0.2742153
• Molar Refractivity: 47.8772 cm^3
• Polarizability: 18.79993 Å^3
• Polar Surface Area: 40.54 Å^2