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

• ChemBase ID: 756062
• Molecular Formular: C28H29FN2O4
• Molecular Mass: 476.5392632
• Monoisotopic Mass: 476.21113564
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C28H29FN2O4/c1-19-6-8-23(34-19)18-31-14-11-28(33,12-15-31)22-7-9-25-21(16-22)17-26(35-25)27(32)30-13-10-20-4-2-3-5-24(20)29/h2-9,16-17,33H,10-15,18H2,1H3,(H,30,32)
• InChIKey: RBHHDAMUPXGZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8139515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7497628
• LogD (pH = 7.4): 2.5224566
• Log P: 3.4500291
• Molar Refractivity: 132.6455 cm^3
• Polarizability: 51.15659 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: 4.13
• LOG S: -7.16
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 7