3-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase ID: 687093
• Molecular Formular: C19H20FN5
• Molecular Mass: 337.3940032
• Monoisotopic Mass: 337.17027389
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H20FN5/c20-17-5-3-15(4-6-17)13-24-10-7-18(8-11-24)25-14-19(22-23-25)16-2-1-9-21-12-16/h1-6,9,12,14,18H,7-8,10-11,13H2
• InChIKey: NZKAMEVGXJZFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 3-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)pyridine
• Synonyms: 3-{1-[1-(4-fluorobenzyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.032077923
• LogD (pH = 7.4): 1.8192424
• Log P: 2.7296145
• Molar Refractivity: 106.2058 cm^3
• Polarizability: 37.32657 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.56
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5