N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 686978
• Molecular Formular: C27H28N2O5S
• Molecular Mass: 492.58662
• Monoisotopic Mass: 492.17189301
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3sccc3)CC1)O)cc2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C27H28N2O5S/c1-32-23-8-6-20(16-24(23)33-2)28-26(30)25-15-18-14-19(5-7-22(18)34-25)27(31)9-11-29(12-10-27)17-21-4-3-13-35-21/h3-8,13-16,31H,9-12,17H2,1-2H3,(H,28,30)
• InChIKey: MEYXPJFRHKVIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(2-thienylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.514097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.65291375
• LogD (pH = 7.4): 2.3696349
• Log P: 3.6494923
• Molar Refractivity: 136.8956 cm^3
• Polarizability: 53.064316 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: 3.39
• LOG S: -5.48
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 5