5-{1-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 663180
• 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(Cc3cc(c(cc3)F)F)CC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C28H26F2N2O4/c1-35-25-5-3-2-4-23(25)31-27(33)26-16-19-15-20(7-9-24(19)36-26)28(34)10-12-32(13-11-28)17-18-6-8-21(29)22(30)14-18/h2-9,14-16,34H,10-13,17H2,1H3,(H,31,33)
• InChIKey: SQYOLCRGHGTNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(3,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(3,4-difluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2657325
• LogD (pH = 7.4): 3.8686469
• Log P: 4.179686
• 摩尔折射率: 133.9753 cm^3
• 极化性: 51.2106 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: 3.7
• LOG S: -6.22
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5