5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 590272
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccccc1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H30N2O4/c29-25(27-17-22-7-4-14-31-22)24-16-20-15-21(8-9-23(20)32-24)26(30)10-12-28(13-11-26)18-19-5-2-1-3-6-19/h1-3,5-6,8-9,15-16,22,30H,4,7,10-14,17-18H2,(H,27,29)
• InChIKey: QFHFQOSYNQBRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-(1-benzyl-4-hydroxy-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6167795
• LogD (pH = 7.4): 1.0678998
• Log P: 2.4529738
• Molar Refractivity: 123.7756 cm^3
• Polarizability: 48.77213 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -5.37
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6