1-cyclopropanecarbonyl-N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 366579
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: n1c(onc1CCOC)C(NC(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C17H26N4O4/c1-11(16-19-14(20-25-16)7-10-24-2)18-15(22)12-5-8-21(9-6-12)17(23)13-3-4-13/h11-13H,3-10H2,1-2H3,(H,18,22)
• InChIKey: VYWZLQYTDIFBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.380704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41965857
• LogD (pH = 7.4): 0.41965482
• Log P: 0.41965896
• 摩尔折射率: 91.5861 cm^3
• 极化性: 34.743137 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: -0.63
• LOG S: -2.53
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7