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

• ChemBase编号: 352771
• 分子式: C20H24N6O4
• 平均质量: 412.44236
• 单一同位素质量: 412.18590328
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCC(Oc3c(OC)cccc3)CC1)non2
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C20H24N6O4/c1-27-15-4-2-3-5-16(15)29-14-6-8-25(9-7-14)19-20(26-10-12-28-13-11-26)22-18-17(21-19)23-30-24-18/h2-5,14H,6-13H2,1H3
• InChIKey: WVKRTBNMQMLZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(2-methoxyphenoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[4-(2-methoxyphenoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-[4-(2-methoxyphenoxy)-1-piperidinyl]-6-(4-morpholinyl)[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): 2.218975
• LogD (pH = 7.4): 2.218975
• Log P: 2.218975
• 摩尔折射率: 113.9727 cm^3
• 极化性: 40.837547 Å^3
• 极化表面积: 98.87 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: 4.01
• LOG S: -3.17
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 4