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

• ChemBase编号: 582795
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(oc(nn1)CC)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CCc1nnc(o1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-2-14-17-18-15(21-14)19-8-5-13(6-9-19)20-11-12-4-3-7-16-10-12/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3
• InChIKey: RXNLUSPMQIHYPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9784172
• LogD (pH = 7.4): 1.0377414
• Log P: 1.0385668
• 摩尔折射率: 80.8843 cm^3
• 极化性: 29.9095 Å^3
• 极化表面积: 64.28 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: 0.59
• LOG S: -1.55
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5