4-propylpiperidin-3-one

• ChemBase ID: 802115
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1(CCNCC1=O)CCC
• Canonical SMILES: CCCC1CCNCC1=O
• InChI: InChI=1S/C8H15NO/c1-2-3-7-4-5-9-6-8(7)10/h7,9H,2-6H2,1H3
• InChIKey: MBWPHPKHYFKENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylpiperidin-3-one
• IUPAC Traditional name: 4-propylpiperidin-3-one
• Synonyms: 4-PROPYLPIPERIDIN-3-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.035894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3880495
• LogD (pH = 7.4): 1.0751654
• Log P: 1.2738569
• Molar Refractivity: 41.0009 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%