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

• ChemBase编号: 634306
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-5-[1-(2,2-dimethylpropyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.121134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3406041
• LogD (pH = 7.4): 1.8226603
• Log P: 3.5383046
• 摩尔折射率: 133.5354 cm^3
• 极化性: 52.18617 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: 3.4
• LOG S: -5.2
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5