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

• ChemBase编号: 597916
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC1CCCCC1)O)cc2)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCCCC1)OC
• InChI: InChI=1S/C29H36N2O5/c1-34-23-9-11-26(35-2)24(18-23)30-28(32)27-17-21-16-22(8-10-25(21)36-27)29(33)12-14-31(15-13-29)19-20-6-4-3-5-7-20/h8-11,16-18,20,33H,3-7,12-15,19H2,1-2H3,(H,30,32)
• InChIKey: VUTLJKUNUSVCFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.131923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7050809
• LogD (pH = 7.4): 1.8553549
• Log P: 3.921483
• 摩尔折射率: 141.1381 cm^3
• 极化性: 55.14113 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: 4.2
• LOG S: -6.02
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5