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

• ChemBase编号: 533815
• 分子式: C18H27N7O2S
• 平均质量: 405.51768
• 单一同位素质量: 405.19469414
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(N3CC(O)CCC3)CC1)non2
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C18H27N7O2S/c26-14-2-1-5-25(12-14)13-3-6-23(7-4-13)17-18(24-8-10-28-11-9-24)20-16-15(19-17)21-27-22-16/h13-14,26H,1-12H2
• InChIKey: GALXUNDJSUIZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885955
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1292977
• LogD (pH = 7.4): -0.57115626
• Log P: 1.1063629
• 摩尔折射率: 114.7655 cm^3
• 极化性: 41.015793 Å^3
• 极化表面积: 94.65 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: 1
• Log P: 3.15
• LOG S: -3.49
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 3