5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 503125
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(CC)CC)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccccc1OC)CC
• InChI: InChI=1S/C27H34N2O4/c1-4-19(5-2)18-29-14-12-27(31,13-15-29)21-10-11-23-20(16-21)17-25(33-23)26(30)28-22-8-6-7-9-24(22)32-3/h6-11,16-17,19,31H,4-5,12-15,18H2,1-3H3,(H,28,30)
• InChIKey: NWAOILLNGPNPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2-ethylbutyl)-4-hydroxy-4-piperidinyl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87880564
• LogD (pH = 7.4): 2.014664
• Log P: 4.158381
• Molar Refractivity: 131.8761 cm^3
• Polarizability: 51.52081 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.24
• LOG S: -5.63
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 5