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

• ChemBase ID: 718999
• Molecular Formular: C19H22F3N5O
• Molecular Mass: 393.4060896
• Monoisotopic Mass: 393.17764501
• SMILES: c1(nnn(c1)C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccccc1C(F)(F)F)NC1CC1
• InChI: InChI=1S/C19H22F3N5O/c20-19(21,22)16-4-2-1-3-13(16)11-26-9-7-15(8-10-26)27-12-17(24-25-27)18(28)23-14-5-6-14/h1-4,12,14-15H,5-11H2,(H,23,28)
• InChIKey: MOSGOUKNOUDKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3602892
• LogD (pH = 7.4): 2.075179
• Log P: 2.575089
• Molar Refractivity: 110.1701 cm^3
• Polarizability: 36.380764 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -4.98
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5