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

• ChemBase ID: 671565
• Molecular Formular: C16H20F2N4O
• Molecular Mass: 322.3530064
• Monoisotopic Mass: 322.16051772
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1cc(OC(F)F)ccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cccc(c1)OC(F)F)C
• InChI: InChI=1S/C16H20F2N4O/c1-11-19-15(12-4-3-5-14(10-12)23-16(17)18)22(20-11)13-6-8-21(2)9-7-13/h3-5,10,13,16H,6-9H2,1-2H3
• InChIKey: QZFPDTSCQRYJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.91
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.77

JChem

• Molar Refractivity: 105.7847 cm^3
• Polarizability: 32.005642 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3518177
• LogD (pH = 7.4): 1.3251178
• Log P: 2.880792