N-(2-methoxyethyl)-1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 539505
• Molecular Formular: C19H24F3N5O3
• Molecular Mass: 427.4207696
• Monoisotopic Mass: 427.18312431
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c1-29-11-8-23-18(28)17-13-27(25-24-17)15-6-9-26(10-7-15)12-14-2-4-16(5-3-14)30-19(20,21)22/h2-5,13,15H,6-12H2,1H3,(H,23,28)
• InChIKey: UMNZJGZYRIDVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-methoxyethyl)-1-{1-[4-(trifluoromethoxy)benzyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.69567
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.039585125
• LogD (pH = 7.4): 1.7344189
• Log P: 2.615812
• Molar Refractivity: 111.099 cm^3
• Polarizability: 38.602932 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.24
• LOG S: -4.36
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7