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

• ChemBase ID: 613846
• Molecular Formular: C21H26F3N5O2
• Molecular Mass: 437.4586496
• Monoisotopic Mass: 437.20385976
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F)NC1CCCC1
• InChI: InChI=1S/C21H26F3N5O2/c22-21(23,24)31-18-9-7-15(8-10-18)12-28-11-3-6-17(13-28)29-14-19(26-27-29)20(30)25-16-4-1-2-5-16/h7-10,14,16-17H,1-6,11-13H2,(H,25,30)
• InChIKey: CDWJCWCSWDMMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0658092
• LogD (pH = 7.4): 3.8221972
• Log P: 4.474892
• Molar Refractivity: 116.2479 cm^3
• Polarizability: 40.775105 Å^3
• Polar Surface Area: 72.28 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: 3.67
• LOG S: -5.64
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6