5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 695639
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC(C)C
• InChI: InChI=1S/C25H30N2O4/c1-17(2)16-27-12-10-25(29,11-13-27)19-8-9-21-18(14-19)15-23(31-21)24(28)26-20-6-4-5-7-22(20)30-3/h4-9,14-15,17,29H,10-13,16H2,1-3H3,(H,26,28)
• InChIKey: BFOXWCKCIMQZBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.458986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07221048
• LogD (pH = 7.4): 1.4673626
• Log P: 3.414112
• 摩尔折射率: 122.6741 cm^3
• 极化性: 47.832973 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: 2.99
• LOG S: -5.14
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4