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

• ChemBase编号: 580704
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc(on1)CN1C(CC(=O)OCC)CCCC1)c1nccnc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C16H21N5O3/c1-2-23-15(22)9-12-5-3-4-8-21(12)11-14-19-16(20-24-14)13-10-17-6-7-18-13/h6-7,10,12H,2-5,8-9,11H2,1H3
• InChIKey: KESDCVSOKBZGOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5168699
• LogD (pH = 7.4): 0.9664086
• Log P: 1.1735725
• 摩尔折射率: 97.383 cm^3
• 极化性: 33.95965 Å^3
• 极化表面积: 94.24 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: 8
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.17
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 5