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

• ChemBase ID: 596130
• Molecular Formular: C18H22F3N5O2
• Molecular Mass: 397.3947896
• Monoisotopic Mass: 397.17255963
• SMILES: c1(nnn(c1)C1CN(Cc2c(C(F)(F)F)cccc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O2/c19-18(20,21)15-6-2-1-4-13(15)10-25-8-3-5-14(11-25)26-12-16(23-24-26)17(28)22-7-9-27/h1-2,4,6,12,14,27H,3,5,7-11H2,(H,22,28)
• InChIKey: RFXVLRKWSQVAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.051462054
• LogD (pH = 7.4): 1.558125
• Log P: 1.8768253
• Molar Refractivity: 109.0304 cm^3
• Polarizability: 35.957695 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.62
• LOG S: -4.03
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6