N-(2,5-dimethoxyphenyl)-5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 634306
• Molecular Formular: C27H34N2O5
• Molecular Mass: 466.56926
• Monoisotopic Mass: 466.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC(C)(C)C)CC1)O)cc2)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CC(C)(C)C)OC
• InChI: InChI=1S/C27H34N2O5/c1-26(2,3)17-29-12-10-27(31,11-13-29)19-6-8-22-18(14-19)15-24(34-22)25(30)28-21-16-20(32-4)7-9-23(21)33-5/h6-9,14-16,31H,10-13,17H2,1-5H3,(H,28,30)
• InChIKey: WEYKYSACDIJBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.121134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3406041
• LogD (pH = 7.4): 1.8226603
• Log P: 3.5383046
• Molar Refractivity: 133.5354 cm^3
• Polarizability: 52.18617 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.4
• LOG S: -5.2
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 5