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

• ChemBase ID: 736062
• Molecular Formular: C19H24F3N5O3
• Molecular Mass: 427.4207696
• Monoisotopic Mass: 427.18312431
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c20-19(21,22)30-16-4-2-14(3-5-16)12-26-9-6-15(7-10-26)27-13-17(24-25-27)18(29)23-8-1-11-28/h2-5,13,15,28H,1,6-12H2,(H,23,29)
• InChIKey: XASOWIVAYLNJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724349
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62282765
• LogD (pH = 7.4): 1.1511766
• Log P: 2.0326452
• Molar Refractivity: 111.2132 cm^3
• Polarizability: 38.53655 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.94
• LOG S: -4.37
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8