2-(4-fluorophenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

• ChemBase ID: 648083
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCCC1)c1c(n2ncnc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C20H19FN4O/c21-16-10-8-15(9-11-16)18-6-3-4-12-24(18)20(26)17-5-1-2-7-19(17)25-14-22-13-23-25/h1-2,5,7-11,13-14,18H,3-4,6,12H2
• InChIKey: OALMLLVRXFWEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidine
• Synonyms: 2-(4-fluorophenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.61
• Polar Surface Area: 51.02 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.447749
• LogD (pH = 7.4): 3.447844
• Log P: 3.4478455
• Molar Refractivity: 99.1068 cm^3
• Polarizability: 37.08239 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3