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

• ChemBase编号: 608672
• 分子式: C27H33FN2O3
• 平均质量: 452.5609232
• 单一同位素质量: 452.24752115
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC(C)(C)C)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CC(C)(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C27H33FN2O3/c1-26(2,3)18-30-14-11-27(32,12-15-30)21-8-9-23-20(16-21)17-24(33-23)25(31)29-13-10-19-6-4-5-7-22(19)28/h4-9,16-17,32H,10-15,18H2,1-3H3,(H,29,31)
• InChIKey: HBPXIQSHLVJJFI-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-(2-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-[2-(2-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,2-dimethylpropyl)-4-hydroxy-4-piperidinyl]-N-[2-(2-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.813995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79389566
• LogD (pH = 7.4): 2.2755358
• Log P: 4.0880523
• 摩尔折射率: 128.6346 cm^3
• 极化性: 50.29779 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -6.62
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7