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

• ChemBase编号: 835042
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: n1c2c(nc(c1N1CC(OCc3ccccc3)CCC1)N1CCOCC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C20H24N6O3/c1-2-5-15(6-3-1)14-28-16-7-4-8-26(13-16)20-19(25-9-11-27-12-10-25)21-17-18(22-20)24-29-23-17/h1-3,5-6,16H,4,7-14H2
• InChIKey: UXWQOYNSHODMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(benzyloxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[3-(benzyloxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-[3-(benzyloxy)-1-piperidinyl]-6-(4-morpholinyl)[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): 2.8674972
• LogD (pH = 7.4): 2.8674972
• Log P: 2.8674972
• 摩尔折射率: 112.3926 cm^3
• 极化性: 40.131317 Å^3
• 极化表面积: 89.64 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: 7
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.66
• 极化表面积: 89.64 Å^2
• 可自由旋转的化学键: 5