{1-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 851304
• 分子式: C18H22N6O3S
• 平均质量: 402.47068
• 单一同位素质量: 402.14740959
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCC(C(c3sccc3)O)CC1)non2
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C18H22N6O3S/c25-14(13-2-1-11-28-13)12-3-5-23(6-4-12)17-18(24-7-9-26-10-8-24)20-16-15(19-17)21-27-22-16/h1-2,11-12,14,25H,3-10H2
• InChIKey: KBMZMGNLZBPAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816729
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.200217
• LogD (pH = 7.4): 2.2002168
• Log P: 2.200217
• 摩尔折射率: 109.2403 cm^3
• 极化性: 38.7994 Å^3
• 极化表面积: 100.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.06
• 极化表面积: 100.64 Å^2
• 可自由旋转的化学键: 4