3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 561600
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1c(noc1CC)CNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N4O4/c1-2-19-23-18(24-29-19)13-22-20(26)15-4-3-5-17(12-15)28-16-8-10-25(11-9-16)21(27)14-6-7-14/h3-5,12,14,16H,2,6-11,13H2,1H3,(H,22,26)
• InChIKey: FLODIJUEKBJKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.172688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7264454
• LogD (pH = 7.4): 1.7264457
• Log P: 1.7264457
• 摩尔折射率: 107.4248 cm^3
• 极化性: 40.376072 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.85
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7