1-cycloheptylpiperidin-3-one

• ChemBase ID: 806810
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C1CCN(CC1=O)C1CCCCCC1
• Canonical SMILES: O=C1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C12H21NO/c14-12-8-5-9-13(10-12)11-6-3-1-2-4-7-11/h11H,1-10H2
• InChIKey: KDFFVKCYFNUAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptylpiperidin-3-one
• IUPAC Traditional name: 1-cycloheptylpiperidin-3-one
• Synonyms: 1-CYCLOHEPTYLPIPERIDIN-3-ONE

Database IDs

• CAS Number: 886365-39-5

CALCULATED PROPERTIES

• Acid pKa: 18.580164
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5793686
• LogD (pH = 7.4): 2.170541
• Log P: 2.4686205
• Molar Refractivity: 58.1343 cm^3
• Polarizability: 22.976246 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%