5-(4-hydroxy-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 743772
• 分子式: C26H29F3N2O4
• 平均质量: 490.5146696
• 单一同位素质量: 490.20794208
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)O)cc2)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C26H29F3N2O4/c1-17(2)15-30-24(32)23-14-19-13-20(5-8-22(19)34-23)25(33)9-11-31(12-10-25)16-18-3-6-21(7-4-18)35-26(27,28)29/h3-8,13-14,17,33H,9-12,15-16H2,1-2H3,(H,30,32)
• InChIKey: QWLZSSVWPOHDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(4-hydroxy-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[4-(trifluoromethoxy)benzyl]-4-piperidinyl}-N-isobutyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9833621
• LogD (pH = 7.4): 3.754563
• Log P: 4.7098
• 摩尔折射率: 122.3354 cm^3
• 极化性: 48.647118 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.7
• LOG S: -6.71
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6