1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 461002
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(nc(on1)CC)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C16H21N3O3/c1-3-15-17-16(18-22-15)19-10-8-12(9-11-19)21-14-7-5-4-6-13(14)20-2/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: SUAITZZLRBTJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(2-methoxyphenoxy)piperidine
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(2-methoxyphenoxy)piperidine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7562406
• LogD (pH = 7.4): 2.756242
• Log P: 2.756242
• 摩尔折射率: 84.5637 cm^3
• 极化性: 31.471281 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.0
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5