N-(2-methoxyethyl)-1-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 540399
• Molecular Formular: C19H22F3N5O3
• Molecular Mass: 425.4048896
• Monoisotopic Mass: 425.16747425
• SMILES: c1(nnn(c1)C1CN(C(=O)c2c(C(F)(F)F)cccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N5O3/c1-30-10-8-23-17(28)16-12-27(25-24-16)13-5-4-9-26(11-13)18(29)14-6-2-3-7-15(14)19(20,21)22/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,23,28)
• InChIKey: ABXQACRPWHUBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8765471
• LogD (pH = 7.4): 1.8765279
• Log P: 1.8765476
• Molar Refractivity: 114.1107 cm^3
• Polarizability: 37.525505 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -5.09
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5