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

• ChemBase编号: 313462
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(Cc3ncccc3)CC1)non2
• Canonical SMILES: C1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H24N8O/c1-4-8-26(9-5-1)18-19(22-17-16(21-18)23-28-24-17)27-12-10-25(11-13-27)14-15-6-2-3-7-20-15/h2-3,6-7H,1,4-5,8-14H2
• InChIKey: CCWBMIRHAZUIRC-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-2-ylmethyl)piperazine
• IUPAC传统名: 1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 5-(1-piperidinyl)-6-[4-(2-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): 1.4578682
• LogD (pH = 7.4): 2.2026286
• Log P: 2.2286937
• 摩尔折射率: 110.5764 cm^3
• 极化性: 39.34824 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: -2.12
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4