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

• ChemBase编号: 768642
• 分子式: C18H21N7O2S
• 平均质量: 399.47004
• 单一同位素质量: 399.14774395
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(CC1)Oc1cnccc1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H21N7O2S/c1-2-14(12-19-5-1)26-13-3-6-24(7-4-13)17-18(25-8-10-28-11-9-25)21-16-15(20-17)22-27-23-16/h1-2,5,12-13H,3-4,6-11H2
• InChIKey: VZCROPIBMFKKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(pyridin-3-yloxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[4-(pyridin-3-yloxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[4-(3-pyridinyloxy)-1-piperidinyl]-6-(4-thiomorpholinyl)[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): 1.670392
• LogD (pH = 7.4): 1.7376854
• Log P: 1.738633
• 摩尔折射率: 111.6382 cm^3
• 极化性: 39.76667 Å^3
• 极化表面积: 93.3 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: 0
• Log P: 4.26
• LOG S: -3.44
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 4