1-(3,3-dimethylbutanoyl)piperidin-4-one

• ChemBase ID: 262128
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: N1(C(=O)CC(C)(C)C)CCC(=O)CC1
• Canonical SMILES: O=C(N1CCC(=O)CC1)CC(C)(C)C
• InChI: InChI=1S/C11H19NO2/c1-11(2,3)8-10(14)12-6-4-9(13)5-7-12/h4-8H2,1-3H3
• InChIKey: SCAXEUDMNMTWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09929542
• PubChem SID: 164318038
• PubChem CID: 21064653

CALCULATED PROPERTIES

• Acid pKa: 18.663147
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1321958
• LogD (pH = 7.4): 1.1321979
• Log P: 1.1321979
• Molar Refractivity: 54.9863 cm^3
• Polarizability: 21.5472 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%