1-(2-methylpropanoyl)piperidin-4-one

• ChemBase ID: 33161
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N1(C(=O)C(C)C)CCC(=O)CC1
• Canonical SMILES: CC(C(=O)N1CCC(=O)CC1)C
• InChI: InChI=1S/C9H15NO2/c1-7(2)9(12)10-5-3-8(11)4-6-10/h7H,3-6H2,1-2H3
• InChIKey: UMFKXYVZVAPTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropanoyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-methylpropanoyl)piperidin-4-one
• Synonyms: 1-Isobutyrylpiperidin-4-one

Database IDs

• CAS Number: 86996-26-1
• MDL Number: MFCD09701667
• PubChem SID: 160996468
• PubChem CID: 20427901

CALCULATED PROPERTIES

• Acid pKa: 18.67505
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6435491
• LogD (pH = 7.4): 0.64354926
• Log P: 0.64354926
• Molar Refractivity: 45.9361 cm^3
• Polarizability: 17.874617 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false