1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

• ChemBase编号: 491214
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(nonc1C)N1CCN(Cc2nc(no2)CC2CC2)CC1
• Canonical SMILES: Cc1nonc1N1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C14H20N6O2/c1-10-14(18-22-16-10)20-6-4-19(5-7-20)9-13-15-12(17-21-13)8-11-2-3-11/h11H,2-9H2,1H3
• InChIKey: LRKCDPQHBDTQEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5332268
• LogD (pH = 7.4): 1.7051654
• Log P: 1.7078636
• 摩尔折射率: 82.9667 cm^3
• 极化性: 29.707935 Å^3
• 极化表面积: 84.32 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: 7
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.53
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 5