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

• ChemBase编号: 863928
• 分子式: C19H23N7O3
• 平均质量: 397.43102
• 单一同位素质量: 397.18623763
• SMILES: n1c2c(nc(c1N1CC(OCc3cnccc3)CCC1)N1CCOCC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H23N7O3/c1-3-14(11-20-5-1)13-28-15-4-2-6-26(12-15)19-18(25-7-9-27-10-8-25)21-16-17(22-19)24-29-23-16/h1,3,5,11,15H,2,4,6-10,12-13H2
• InChIKey: FWWWQAVEOSFJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-(4-morpholinyl)-6-[3-(3-pyridinylmethoxy)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.5896765
• LogD (pH = 7.4): 1.6489995
• Log P: 1.6498249
• 摩尔折射率: 110.2357 cm^3
• 极化性: 39.271133 Å^3
• 极化表面积: 102.53 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: 8
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.7
• 极化表面积: 102.53 Å^2
• 可自由旋转的化学键: 5