1-cyclobutanecarbonylpiperidin-4-one

• ChemBase ID: 33186
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: N1(C(=O)C2CCC2)CCC(=O)CC1
• Canonical SMILES: O=C(C1CCC1)N1CCC(=O)CC1
• InChI: InChI=1S/C10H15NO2/c12-9-4-6-11(7-5-9)10(13)8-2-1-3-8/h8H,1-7H2
• InChIKey: URNXHTHTQNNCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonylpiperidin-4-one
• IUPAC Traditional name: 1-cyclobutanecarbonylpiperidin-4-one
• Synonyms: 1-(cyclobutylcarbonyl)-4-piperidinone; 1-(Cyclobutylcarbonyl)piperidin-4-one

Database IDs

• CAS Number: 1017021-42-9
• MDL Number: MFCD09951084
• PubChem SID: 160996493
• PubChem CID: 24711227

CALCULATED PROPERTIES

• Acid pKa: 18.673975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6243918
• LogD (pH = 7.4): 0.62439203
• Log P: 0.62439203
• Molar Refractivity: 48.7349 cm^3
• Polarizability: 18.990404 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