N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 410804
• Molecular Formular: C26H31FN2O3
• Molecular Mass: 438.5343432
• Monoisotopic Mass: 438.23187108
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C26H31FN2O3/c1-18(2)17-29-13-10-26(31,11-14-29)21-7-8-23-20(15-21)16-24(32-23)25(30)28-12-9-19-5-3-4-6-22(19)27/h3-8,15-16,18,31H,9-14,17H2,1-2H3,(H,28,30)
• InChIKey: OXAANUXAPMERCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-5-(4-hydroxy-1-isobutyl-4-piperidinyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36790198
• LogD (pH = 7.4): 1.7625608
• Log P: 3.7100513
• Molar Refractivity: 124.2365 cm^3
• Polarizability: 48.455757 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.14
• LOG S: -6.45
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6