5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 590552
• Molecular Formular: C28H34N2O5
• Molecular Mass: 478.57996
• Monoisotopic Mass: 478.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C1CCCCC1)O)cc2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C28H34N2O5/c1-33-24-11-9-21(18-25(24)34-2)29-27(31)26-17-19-16-20(8-10-23(19)35-26)28(32)12-14-30(15-13-28)22-6-4-3-5-7-22/h8-11,16-18,22,32H,3-7,12-15H2,1-2H3,(H,29,31)
• InChIKey: SIGMCZLKVZUNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-(1-cyclohexyl-4-hydroxy-4-piperidinyl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5198555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39209977
• LogD (pH = 7.4): 1.5515671
• Log P: 3.6813607
• Molar Refractivity: 136.4073 cm^3
• Polarizability: 53.298992 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.73
• LOG S: -5.77
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 4