2-(3-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)acetamide

• ChemBase ID: 824748
• Molecular Formular: C16H18F3N5O2
• Molecular Mass: 369.3416296
• Monoisotopic Mass: 369.1412595
• SMILES: c1(n(ncn1)c1ccc(OC(F)(F)F)cc1)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1ncnn1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)26-13-5-3-12(4-6-13)24-15(21-10-22-24)11-2-1-7-23(8-11)9-14(20)25/h3-6,10-11H,1-2,7-9H2,(H2,20,25)
• InChIKey: CFIMRHVNMBXBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• Synonyms: 2-(3-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.5839 cm^3
• Polarizability: 33.20174 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.585389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88109165
• LogD (pH = 7.4): 2.134053
• Log P: 2.240295

供应商提供(Chembridge)

• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.63