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

• ChemBase编号: 513331
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(oc(nn1)C1CC1)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)OC1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C14H17N5O2/c1-6-15-13(16-7-1)20-11-4-8-19(9-5-11)14-18-17-12(21-14)10-2-3-10/h1,6-7,10-11H,2-5,8-9H2
• InChIKey: BEOMRXVSWWJIPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0573167
• LogD (pH = 7.4): 1.0573272
• Log P: 1.0573273
• 摩尔折射率: 77.3199 cm^3
• 极化性: 28.337408 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.38
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4