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

• ChemBase ID: 613711
• Molecular Formular: C20H25FN6
• Molecular Mass: 368.4511032
• Monoisotopic Mass: 368.21247305
• SMILES: n1(c(nnc1C1CCN(Cc2c(F)cccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1F)Cn1cncc1
• InChI: InChI=1S/C20H25FN6/c1-2-27-19(14-26-12-9-22-15-26)23-24-20(27)16-7-10-25(11-8-16)13-17-5-3-4-6-18(17)21/h3-6,9,12,15-16H,2,7-8,10-11,13-14H2,1H3
• InChIKey: DYZBJWOZAUXMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0902569
• LogD (pH = 7.4): 1.131587
• Log P: 1.8545194
• Molar Refractivity: 105.6614 cm^3
• Polarizability: 39.056606 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -2.56
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6