1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 689820
• Molecular Formular: C17H18F3N5O2
• Molecular Mass: 381.3523296
• Monoisotopic Mass: 381.1412595
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2/c18-17(19,20)13-6-2-1-4-11(13)9-25-10-14(22-23-25)16(27)24-7-3-5-12(8-24)15(21)26/h1-2,4,6,10,12H,3,5,7-9H2,(H2,21,26)
• InChIKey: NLLOVNLQEGNRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide
• Synonyms: 1-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.494837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7284697
• LogD (pH = 7.4): 1.7284698
• Log P: 1.7284698
• Molar Refractivity: 102.4546 cm^3
• Polarizability: 33.26286 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -3.23
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4