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

• ChemBase编号: 590552
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-(1-cyclohexyl-4-hydroxy-4-piperidinyl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5198555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39209977
• LogD (pH = 7.4): 1.5515671
• Log P: 3.6813607
• 摩尔折射率: 136.4073 cm^3
• 极化性: 53.298992 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.77
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 4