N-(2H-1,3-benzodioxol-5-yl)-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 535957
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3occc3)CC1)O)cc2)C(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccco1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O6/c29-25(27-19-4-6-22-23(14-19)33-16-32-22)24-13-17-12-18(3-5-21(17)34-24)26(30)7-9-28(10-8-26)15-20-2-1-11-31-20/h1-6,11-14,30H,7-10,15-16H2,(H,27,29)
• InChIKey: TZGDBLJSBOIJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-5-[1-(2-furylmethyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14163077
• LogD (pH = 7.4): 1.9150401
• Log P: 2.7354333
• Molar Refractivity: 125.2371 cm^3
• Polarizability: 48.709915 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.83
• LOG S: -4.69
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5