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

• ChemBase ID: 287586
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: CC(=O)C1CCNCC1
• Canonical SMILES: CC(=O)C1CCNCC1
• InChI: InChI=1S/C7H13NO/c1-6(9)7-2-4-8-5-3-7/h7-8H,2-5H2,1H3
• InChIKey: STNLQJRBZHAGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(piperidin-4-yl)ethanone
• Synonyms: 1-(Piperidin-4-yl)ethanone

Database IDs

• CAS Number: 30818-11-2
• PubChem SID: 180673117
• PubChem CID: 2723764

CALCULATED PROPERTIES

• Acid pKa: 18.93084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0122483
• LogD (pH = 7.4): -2.3582633
• Log P: 0.2098577
• Molar Refractivity: 36.6264 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%