2-(3-benzoylpiperidin-1-yl)-5-fluoropyridine

• ChemBase ID: 450027
• Molecular Formular: C17H17FN2O
• Molecular Mass: 284.3280832
• Monoisotopic Mass: 284.13249139
• SMILES: N1(c2ncc(cc2)F)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc(nc1)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C17H17FN2O/c18-15-8-9-16(19-11-15)20-10-4-7-14(12-20)17(21)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14H,4,7,10,12H2
• InChIKey: RXZLHRSJFYHYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzoylpiperidin-1-yl)-5-fluoropyridine
• IUPAC Traditional name: 2-(3-benzoylpiperidin-1-yl)-5-fluoropyridine
• Synonyms: [1-(5-fluoro-2-pyridinyl)-3-piperidinyl](phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.265871
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.580637
• LogD (pH = 7.4): 3.5839908
• Log P: 3.584034
• Molar Refractivity: 80.9046 cm^3
• Polarizability: 30.189617 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -3.71
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3