N-(3,4-difluorophenyl)-5-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase ID: 626232
• Molecular Formular: C27H22F4N2O3
• Molecular Mass: 498.4687928
• Monoisotopic Mass: 498.15665545
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)F)F)CC1)O)cc2)C(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H22F4N2O3/c28-19-3-1-16(22(30)13-19)15-33-9-7-27(35,8-10-33)18-2-6-24-17(11-18)12-25(36-24)26(34)32-20-4-5-21(29)23(31)14-20/h1-6,11-14,35H,7-10,15H2,(H,32,34)
• InChIKey: GSHOMFYLHZVDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-5-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-5-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2,4-difluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.871811
• LogD (pH = 7.4): 4.389839
• Log P: 4.6227612
• Molar Refractivity: 127.9449 cm^3
• Polarizability: 48.102524 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.84
• LOG S: -7.0
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5