2-(piperidin-1-yl)bicyclo[3.3.1]nonan-9-one

• ChemBase ID: 119106
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: C12C(=O)C(CCC1N1CCCCC1)CCC2
• Canonical SMILES: O=C1C2CCCC1C(CC2)N1CCCCC1
• InChI: InChI=1S/C14H23NO/c16-14-11-5-4-6-12(14)13(8-7-11)15-9-2-1-3-10-15/h11-13H,1-10H2
• InChIKey: RVZATTSXQJHIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)bicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 2-(piperidin-1-yl)bicyclo[3.3.1]nonan-9-one
• Synonyms: (1R,2S,5S)-2-(piperidin-1-yl)bicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 162107390
• PubChem CID: 580074

CALCULATED PROPERTIES

• Acid pKa: 19.22982
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5628997
• LogD (pH = 7.4): 0.45107657
• Log P: 2.8833113
• Molar Refractivity: 65.5795 cm^3
• Polarizability: 25.93125 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true