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

• ChemBase ID: 375390
• Molecular Formular: C27H26N2O6
• Molecular Mass: 474.50514
• Monoisotopic Mass: 474.17908656
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cocc3)CC1)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccoc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N2O6/c30-26(28-14-18-1-3-23-24(11-18)34-17-33-23)25-13-20-12-21(2-4-22(20)35-25)27(31)6-8-29(9-7-27)15-19-5-10-32-16-19/h1-5,10-13,16,31H,6-9,14-15,17H2,(H,28,30)
• InChIKey: WIKFSYDGGBVBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.033000953
• LogD (pH = 7.4): 1.7387525
• Log P: 2.522337
• Molar Refractivity: 128.4138 cm^3
• Polarizability: 50.36446 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.92
• LOG S: -4.78
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6