1-(piperidin-4-yl)butan-1-one

• ChemBase ID: 143684
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: CCCC(=O)C1CCNCC1
• Canonical SMILES: CCCC(=O)C1CCNCC1
• InChI: InChI=1S/C9H17NO/c1-2-3-9(11)8-4-6-10-7-5-8/h8,10H,2-7H2,1H3
• InChIKey: FLOUMEVOEWHLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)butan-1-one
• IUPAC Traditional name: 1-(piperidin-4-yl)butan-1-one
• Synonyms: 1-Piperidin-4-ylbutan-1-one; 1-piperidin-4-ylbutan-1-one

Database IDs

• CAS Number: 3509-15-7
• MDL Number: MFCD09864450
• PubChem SID: 162237901
• PubChem CID: 17781806

CALCULATED PROPERTIES

• Acid pKa: 19.443928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.867143
• LogD (pH = 7.4): -1.2131464
• Log P: 1.3549622
• Molar Refractivity: 45.8543 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H17NO

DETAILS

Sigma Aldrich - CBR00415

Other Notes
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Legal Information
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