N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase ID: 398246
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28N2O6/c1-18-2-5-22(35-18)16-30-10-8-28(32,9-11-30)21-4-7-23-20(13-21)14-26(36-23)27(31)29-15-19-3-6-24-25(12-19)34-17-33-24/h2-7,12-14,32H,8-11,15-17H2,1H3,(H,29,31)
• InChIKey: WPAOHOYXULEOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.058356427
• LogD (pH = 7.4): 1.714338
• Log P: 2.6418993
• Molar Refractivity: 133.441 cm^3
• Polarizability: 52.12919 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: 3.42
• LOG S: -5.92
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6