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

• ChemBase ID: 434942
• Molecular Formular: C20H26F3N5O
• Molecular Mass: 409.4485496
• Monoisotopic Mass: 409.20894514
• SMILES: c1(nnn(c1)C1CN(Cc2cc(C(F)(F)F)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C20H26F3N5O/c1-3-27(4-2)19(29)18-14-28(25-24-18)17-9-6-10-26(13-17)12-15-7-5-8-16(11-15)20(21,22)23/h5,7-8,11,14,17H,3-4,6,9-10,12-13H2,1-2H3
• InChIKey: NSELWRHEZMOQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7301313
• LogD (pH = 7.4): 3.2613385
• Log P: 3.5042193
• Molar Refractivity: 117.132 cm^3
• Polarizability: 38.904785 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.99
• LOG S: -4.17
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4