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

• ChemBase编号: 316503
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc2c(nc1N1CCOCC1)non2)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H21N7O2/c1-2-7-25(14(5-1)13-4-3-6-19-12-13)18-17(24-8-10-26-11-9-24)20-15-16(21-18)23-27-22-15/h3-4,6,12,14H,1-2,5,7-11H2
• InChIKey: KXSAEQHCAOBGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[2-(pyridin-3-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[2-(pyridin-3-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-(4-morpholinyl)-6-[2-(3-pyridinyl)-1-piperidinyl][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): 2.072734
• LogD (pH = 7.4): 2.1404154
• Log P: 2.1413689
• 摩尔折射率: 103.7932 cm^3
• 极化性: 36.709503 Å^3
• 极化表面积: 93.3 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: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: -1.95
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 3