4-{[1-(2,4-difluorophenyl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase ID: 834908
• Molecular Formular: C18H19F2N5O
• Molecular Mass: 359.3731664
• Monoisotopic Mass: 359.15576669
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1nocc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)c1ccc(cc1F)F)c1ccon1
• InChI: InChI=1S/C18H19F2N5O/c1-24-7-4-12(5-8-24)10-17-21-18(15-6-9-26-23-15)25(22-17)16-3-2-13(19)11-14(16)20/h2-3,6,9,11-12H,4-5,7-8,10H2,1H3
• InChIKey: ZAPUEMKIFONXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,4-difluorophenyl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC Traditional name: 4-{[1-(2,4-difluorophenyl)-5-(1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• Synonyms: 4-{[1-(2,4-difluorophenyl)-5-isoxazol-3-yl-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4397384
• LogD (pH = 7.4): 2.1300561
• Log P: 3.6480303
• Molar Refractivity: 105.124 cm^3
• Polarizability: 35.770645 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -3.28
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4