N-(2H-1,3-benzodioxol-5-yl)-5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 636516
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccccc1)O)cc2)C(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26N2O5/c31-27(29-22-7-9-24-25(16-22)34-18-33-24)26-15-20-14-21(6-8-23(20)35-26)28(32)10-12-30(13-11-28)17-19-4-2-1-3-5-19/h1-9,14-16,32H,10-13,17-18H2,(H,29,31)
• InChIKey: QIPYRKOFGNFNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6058839
• LogD (pH = 7.4): 2.2907538
• Log P: 3.6751869
• Molar Refractivity: 132.8462 cm^3
• Polarizability: 51.839344 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.65
• LOG S: -5.27
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 5