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

• ChemBase编号: 556659
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(Cc3cnccc3)CC1)non2
• Canonical SMILES: C1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H24N8O/c1-2-7-26(8-3-1)18-19(22-17-16(21-18)23-28-24-17)27-11-9-25(10-12-27)14-15-5-4-6-20-13-15/h4-6,13H,1-3,7-12,14H2
• InChIKey: FSYMVQHCDRHWBV-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-3-ylmethyl)piperazine
• IUPAC传统名: 1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 5-(1-piperidinyl)-6-[4-(3-pyridinylmethyl)-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): 0.68677056
• LogD (pH = 7.4): 2.0156825
• Log P: 2.147222
• 摩尔折射率: 111.0986 cm^3
• 极化性: 39.347424 Å^3
• 极化表面积: 87.31 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: 7
• 质子供体: 0
• Log P: 3.39
• LOG S: -1.76
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4