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

• ChemBase编号: 458039
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: n1c(onc1CCOC)CC1CCN(CC1)CC
• Canonical SMILES: COCCc1noc(n1)CC1CCN(CC1)CC
• InChI: InChI=1S/C13H23N3O2/c1-3-16-7-4-11(5-8-16)10-13-14-12(15-18-13)6-9-17-2/h11H,3-10H2,1-2H3
• InChIKey: ZPUBQPMYMBSVTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8080316
• LogD (pH = 7.4): -0.14064097
• Log P: 1.4403281
• 摩尔折射率: 71.942 cm^3
• 极化性: 27.041906 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.05
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6