3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)benzamide

• ChemBase编号: 466263
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)C=C1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC1C=CS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C20H24N2O5S/c23-19(21-16-8-11-28(25,26)13-16)15-2-1-3-18(12-15)27-17-6-9-22(10-7-17)20(24)14-4-5-14/h1-3,8,11-12,14,16-17H,4-7,9-10,13H2,(H,21,23)
• InChIKey: ZGAPVBCICAIVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(1,1-dioxido-2,3-dihydro-3-thienyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.620222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.01963562
• LogD (pH = 7.4): 0.01963595
• Log P: 0.019635977
• 摩尔折射率: 104.0789 cm^3
• 极化性: 40.79814 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.34
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5