5-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 559666
• 分子式: C28H26F2N2O4
• 平均质量: 492.5138464
• 单一同位素质量: 492.18606376
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)F)F)CC1)O)cc2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C28H26F2N2O4/c1-35-23-7-5-22(6-8-23)31-27(33)26-15-19-14-20(3-9-25(19)36-26)28(34)10-12-32(13-11-28)17-18-2-4-21(29)16-24(18)30/h2-9,14-16,34H,10-13,17H2,1H3,(H,31,33)
• InChIKey: FGIIGZDOMLCHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.784604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4287353
• LogD (pH = 7.4): 3.946894
• Log P: 4.179686
• 摩尔折射率: 133.9753 cm^3
• 极化性: 51.210506 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: 4.36
• LOG S: -6.18
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5