1-propanoylpiperidin-4-one

• ChemBase ID: 262288
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: N1(C(=O)CC)CCC(=O)CC1
• Canonical SMILES: CCC(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C8H13NO2/c1-2-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
• InChIKey: QOLXLZRNPULJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propanoylpiperidin-4-one
• IUPAC Traditional name: 1-propanoylpiperidin-4-one
• Synonyms: 1-propanoylpiperidin-4-one

Database IDs

• MDL Number: MFCD09948033
• PubChem SID: 164318198
• PubChem CID: 18913727

CALCULATED PROPERTIES

• Acid pKa: 18.68099
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.10056241
• LogD (pH = 7.4): 0.10056297
• Log P: 0.100562975
• Molar Refractivity: 41.3616 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.347

Product Information

• Purity: 95%