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

• ChemBase ID: 792396
• Molecular Formular: C19H23F3N4
• Molecular Mass: 364.4079296
• Monoisotopic Mass: 364.18748142
• SMILES: n1n(c(nc1C1CC1)Cc1cc(C(F)(F)F)ccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cc1cccc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C19H23F3N4/c1-25-9-7-16(8-10-25)26-17(23-18(24-26)14-5-6-14)12-13-3-2-4-15(11-13)19(20,21)22/h2-4,11,14,16H,5-10,12H2,1H3
• InChIKey: GVDVWFVUEWYJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81264096
• LogD (pH = 7.4): 2.5731733
• Log P: 3.8269608
• Molar Refractivity: 106.7465 cm^3
• Polarizability: 35.110676 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.04
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5