4-[2-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 772361
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: n1c(noc1CN1C(CCN2CCOCC2)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H27ClN4O2/c21-17-6-4-16(5-7-17)20-22-19(27-23-20)15-25-9-2-1-3-18(25)8-10-24-11-13-26-14-12-24/h4-7,18H,1-3,8-15H2
• InChIKey: UIHFJZUPGWBBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3456345
• LogD (pH = 7.4): 2.560346
• Log P: 3.4488854
• 摩尔折射率: 118.5309 cm^3
• 极化性: 41.971687 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 3.75
• LOG S: -1.43
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6