1-(piperidin-3-yl)ethan-1-one

• ChemBase ID: 306869
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C(=O)(C1CNCCC1)C
• Canonical SMILES: CC(=O)C1CCCNC1
• InChI: InChI=1S/C7H13NO/c1-6(9)7-3-2-4-8-5-7/h7-8H,2-5H2,1H3
• InChIKey: NPESJLMSOHJUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(piperidin-3-yl)ethanone
• Synonyms: 1-piperidin-3-ylethanone; 1-(3-piperidinyl)ethanone

Database IDs

• CAS Number: 80851-96-3
• MDL Number: MFCD09055254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8377485
• LogD (pH = 7.4): -1.9553908
• Log P: 0.36576515
• Molar Refractivity: 36.4724 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 29.1 Å^2