N-[2-(2-fluorophenyl)ethyl]-5-{1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase ID: 834642
• Molecular Formular: C29H28F2N2O3
• Molecular Mass: 490.5410264
• Monoisotopic Mass: 490.20679921
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1F)NCCc1ccccc1F
• InChI: InChI=1S/C29H28F2N2O3/c30-24-7-3-1-5-20(24)11-14-32-28(34)27-18-22-17-23(9-10-26(22)36-27)29(35)12-15-33(16-13-29)19-21-6-2-4-8-25(21)31/h1-10,17-18,35H,11-16,19H2,(H,32,34)
• InChIKey: KZHZSXKMESRBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-5-{1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-5-{1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2-fluorobenzyl)-4-hydroxy-4-piperidinyl]-N-[2-(2-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9867319
• LogD (pH = 7.4): 3.7323194
• Log P: 4.332923
• Molar Refractivity: 135.3213 cm^3
• Polarizability: 52.178303 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: 4.6
• LOG S: -7.18
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7