5-(4-hydroxy-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 743772
• Molecular Formular: C26H29F3N2O4
• Molecular Mass: 490.5146696
• Monoisotopic Mass: 490.20794208
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)O)cc2)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C26H29F3N2O4/c1-17(2)15-30-24(32)23-14-19-13-20(5-8-22(19)34-23)25(33)9-11-31(12-10-25)16-18-3-6-21(7-4-18)35-26(27,28)29/h3-8,13-14,17,33H,9-12,15-16H2,1-2H3,(H,30,32)
• InChIKey: QWLZSSVWPOHDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxy-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-(4-hydroxy-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{4-hydroxy-1-[4-(trifluoromethoxy)benzyl]-4-piperidinyl}-N-isobutyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9833621
• LogD (pH = 7.4): 3.754563
• Log P: 4.7098
• Molar Refractivity: 122.3354 cm^3
• Polarizability: 48.647118 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.7
• LOG S: -6.71
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6