3-(benzyloxy)-1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine

• ChemBase ID: 625767
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C22H23FN4O2/c23-20-11-5-4-9-18(20)13-27-15-21(24-25-27)22(28)26-12-6-10-19(14-26)29-16-17-7-2-1-3-8-17/h1-5,7-9,11,15,19H,6,10,12-14,16H2
• InChIKey: XBJYXKDMFOTZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.71431
• LogD (pH = 7.4): 3.71431
• Log P: 3.71431
• Molar Refractivity: 119.5145 cm^3
• Polarizability: 40.739067 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -5.04
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6