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

• ChemBase编号: 862586
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC(C)(C)C)CC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C26H32N2O4/c1-25(2,3)17-28-13-11-26(30,12-14-28)19-9-10-21-18(15-19)16-23(32-21)24(29)27-20-7-5-6-8-22(20)31-4/h5-10,15-16,30H,11-14,17H2,1-4H3,(H,27,29)
• InChIKey: BQBPIMWCPDJYBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.458045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49825358
• LogD (pH = 7.4): 1.9803172
• Log P: 3.792113
• 摩尔折射率: 127.0722 cm^3
• 极化性: 49.676785 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.19
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5