5-{1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 468513
• Molecular Formular: C26H28ClFN2O4
• Molecular Mass: 486.9629232
• Monoisotopic Mass: 486.17216329
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3Cl)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1c(F)cccc1Cl)NCC1CCCO1
• InChI: InChI=1S/C26H28ClFN2O4/c27-21-4-1-5-22(28)20(21)16-30-10-8-26(32,9-11-30)18-6-7-23-17(13-18)14-24(34-23)25(31)29-15-19-3-2-12-33-19/h1,4-7,13-14,19,32H,2-3,8-12,15-16H2,(H,29,31)
• InChIKey: CXRPKFOTFTZFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2-chloro-6-fluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.597237
• LogD (pH = 7.4): 3.0243478
• Log P: 3.1997206
• Molar Refractivity: 128.7968 cm^3
• Polarizability: 50.320324 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: 3.71
• LOG S: -6.07
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6