1-[(2,6-difluorophenyl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase ID: 552310
• Molecular Formular: C20H24F2N6
• Molecular Mass: 386.4415664
• Monoisotopic Mass: 386.20305124
• SMILES: n1(c(nnc1C1CCN(Cc2c(F)cccc2F)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1c(F)cccc1F)Cn1ccnc1C
• InChI: InChI=1S/C20H24F2N6/c1-14-23-8-11-28(14)13-19-24-25-20(26(19)2)15-6-9-27(10-7-15)12-16-17(21)4-3-5-18(16)22/h3-5,8,11,15H,6-7,9-10,12-13H2,1-2H3
• InChIKey: WXRVNCATWZIMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• Synonyms: 1-(2,6-difluorobenzyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9313582
• LogD (pH = 7.4): 1.3337213
• Log P: 1.763478
• Molar Refractivity: 105.5699 cm^3
• Polarizability: 38.689083 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -2.38
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5