N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 678763
• Molecular Formular: C19H24F3N5O
• Molecular Mass: 395.4219696
• Monoisotopic Mass: 395.19329507
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)ncn[nH]1
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5O/c1-26(18(28)17-23-13-24-25-17)11-15-5-3-8-27(12-15)9-7-14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10,13,15H,3,5,7-9,11-12H2,1H3,(H,23,24,25)
• InChIKey: CZMDFEWSGJNQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.058419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10329606
• LogD (pH = 7.4): 0.71677357
• Log P: 0.75925946
• Molar Refractivity: 102.7801 cm^3
• Polarizability: 37.087727 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.81
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7