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

• ChemBase编号: 728789
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(nnc(o1)C)C(NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: CC(c1nnc(o1)C)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N4O4/c1-13(20-24-23-14(2)28-20)22-19(26)15-5-7-17(8-6-15)29-18-9-11-25(12-10-18)21(27)16-3-4-16/h5-8,13,16,18H,3-4,9-12H2,1-2H3,(H,22,26)
• InChIKey: GSEODFLWNYEIEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.723966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39429548
• LogD (pH = 7.4): 0.39429584
• Log P: 0.39429587
• 摩尔折射率: 107.4176 cm^3
• 极化性: 40.37552 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.15
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6