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

• ChemBase编号: 686978
• 分子式: C27H28N2O5S
• 平均质量: 492.58662
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(2-thienylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65291375
• LogD (pH = 7.4): 2.3696349
• Log P: 3.6494923
• 摩尔折射率: 136.8956 cm^3
• 极化性: 53.064316 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.48
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5