5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 699108
• 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(F)cccc3F)CC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C28H26F2N2O4/c1-35-25-8-3-2-7-23(25)31-27(33)26-16-18-15-19(9-10-24(18)36-26)28(34)11-13-32(14-12-28)17-20-21(29)5-4-6-22(20)30/h2-10,15-16,34H,11-14,17H2,1H3,(H,31,33)
• InChIKey: GBZITDQWTYUNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,6-difluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5974407
• LogD (pH = 7.4): 4.0111485
• Log P: 4.179686
• 摩尔折射率: 133.9753 cm^3
• 极化性: 51.212475 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: 3.77
• LOG S: -6.01
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5