1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 818761
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(c3ccncc3)CC1)non2
• Canonical SMILES: C1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H22N8O/c1-2-8-25(9-3-1)17-18(21-16-15(20-17)22-27-23-16)26-12-10-24(11-13-26)14-4-6-19-7-5-14/h4-7H,1-3,8-13H2
• InChIKey: BIYOGPSHPSBSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-4-yl)piperazine
• 别名: 5-(1-piperidinyl)-6-[4-(4-pyridinyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.3309382
• LogD (pH = 7.4): 1.479243
• Log P: 2.313869
• 摩尔折射率: 106.9845 cm^3
• 极化性: 37.138912 Å^3
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.35
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 3