N-[2-(2-fluorophenyl)ethyl]-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 523959
• Molecular Formular: C27H27FN2O4
• Molecular Mass: 462.5126832
• Monoisotopic Mass: 462.19548557
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cocc3)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccoc1)NCCc1ccccc1F
• InChI: InChI=1S/C27H27FN2O4/c28-23-4-2-1-3-20(23)7-11-29-26(31)25-16-21-15-22(5-6-24(21)34-25)27(32)9-12-30(13-10-27)17-19-8-14-33-18-19/h1-6,8,14-16,18,32H,7,9-13,17H2,(H,29,31)
• InChIKey: IYROSVYOBGQVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-5-[1-(3-furylmethyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7751174
• LogD (pH = 7.4): 2.5468714
• Log P: 3.3304667
• Molar Refractivity: 127.6183 cm^3
• Polarizability: 49.391514 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.63
• LOG S: -5.99
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 7