1-(2,2-dimethylpropanoyl)piperidin-4-one

• ChemBase ID: 259961
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C(=O)(N1CCC(=O)CC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(=O)CC1
• InChI: InChI=1S/C10H17NO2/c1-10(2,3)9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
• InChIKey: GAKRFXBXTBSAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08694959
• PubChem SID: 164315871
• PubChem CID: 16639420

CALCULATED PROPERTIES

• Acid pKa: 18.666683
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1995618
• LogD (pH = 7.4): 1.1995635
• Log P: 1.1995635
• Molar Refractivity: 50.4371 cm^3
• Polarizability: 19.710049 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%