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

• ChemBase编号: 348317
• 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)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC(c1nnc(o1)C)C)C1CC1
• InChI: InChI=1S/C21H26N4O4/c1-13(20-24-23-14(2)28-20)22-19(26)16-4-3-5-18(12-16)29-17-8-10-25(11-9-17)21(27)15-6-7-15/h3-5,12-13,15,17H,6-11H2,1-2H3,(H,22,26)
• InChIKey: BOPKLIKPAAPAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
• 别名: 3-{[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: 14.266415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3942955
• LogD (pH = 7.4): 0.3942958
• Log P: 0.39429587
• 摩尔折射率: 107.4176 cm^3
• 极化性: 40.37611 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: 0.69
• LOG S: -2.69
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6