4-methoxy-N-(2-methoxyethyl)-2-{[1-(2-oxopropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 737846
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(=O)C(=O)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(=O)C(=O)C)OC
• InChI: InChI=1S/C19H26N2O6/c1-13(22)19(24)21-9-6-14(7-10-21)27-17-12-15(26-3)4-5-16(17)18(23)20-8-11-25-2/h4-5,12,14H,6-11H2,1-3H3,(H,20,23)
• InChIKey: XSJBESIPTMTONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(2-oxopropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(2-oxopropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-pyruvoylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.198482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22816418
• LogD (pH = 7.4): 0.22816421
• Log P: 0.22816427
• 摩尔折射率: 99.0713 cm^3
• 极化性: 37.946186 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.76
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8