1-[3-(4-fluorophenyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase ID: 499180
• Molecular Formular: C14H17FN4
• Molecular Mass: 260.3099832
• Monoisotopic Mass: 260.14372478
• SMILES: n1c(n(nc1c1ccc(cc1)F)C)N1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)c1nn(c(n1)N1CCCCC1)C
• InChI: InChI=1S/C14H17FN4/c1-18-14(19-9-3-2-4-10-19)16-13(17-18)11-5-7-12(15)8-6-11/h5-8H,2-4,9-10H2,1H3
• InChIKey: OYAOZNNSCFNNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC Traditional name: 1-[5-(4-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[3-(4-fluorophenyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8609083
• LogD (pH = 7.4): 3.8610003
• Log P: 3.8610015
• Molar Refractivity: 95.8069 cm^3
• Polarizability: 27.553452 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -3.33
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2