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

• ChemBase编号: 361459
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1nc(oc1CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N4O4/c1-2-18-23-24-19(29-18)13-22-20(26)14-5-7-16(8-6-14)28-17-9-11-25(12-10-17)21(27)15-3-4-15/h5-8,15,17H,2-4,9-13H2,1H3,(H,22,26)
• InChIKey: KPFOELAJJKUSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.616839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5260671
• LogD (pH = 7.4): 0.52606744
• Log P: 0.5260675
• 摩尔折射率: 107.5506 cm^3
• 极化性: 40.37539 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: 1.4
• LOG S: -3.3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7