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

• ChemBase编号: 709145
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: c1(oc(nn1)C)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)c1nnc(o1)C
• InChI: InChI=1S/C11H15N5O2/c1-7-12-10(15-18-7)9-3-5-16(6-4-9)11-14-13-8(2)17-11/h9H,3-6H2,1-2H3
• InChIKey: MHDSIIGBSOEFAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7483705
• LogD (pH = 7.4): 0.7483713
• Log P: 0.7483713
• 摩尔折射率: 66.8036 cm^3
• 极化性: 23.351719 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.34
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2