ethyl 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetate

• ChemBase编号: 426952
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1c1ccccc1)C1CN(CC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-2-22-15(21)12-20-10-6-9-14(11-20)17-18-16(19-23-17)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
• InChIKey: YVAVHFQTGVSHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetate
• IUPAC传统名: ethyl 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetate
• 别名: ethyl [3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8281544
• LogD (pH = 7.4): 2.8331568
• Log P: 2.8869517
• 摩尔折射率: 97.7005 cm^3
• 极化性: 33.77602 Å^3
• 极化表面积: 68.46 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: 3.72
• LOG S: -3.67
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6