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

• ChemBase编号: 776424
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(oc(nn1)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1nnc(o1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C14H18N4O2/c1-11-16-17-14(20-11)18-8-4-6-13(9-18)19-10-12-5-2-3-7-15-12/h2-3,5,7,13H,4,6,8-10H2,1H3
• InChIKey: FQZYFLZRAPGMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-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): 0.86876583
• LogD (pH = 7.4): 0.87680227
• Log P: 0.87690574
• 摩尔折射率: 75.5144 cm^3
• 极化性: 28.077202 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.02
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4