1-(2-methoxybenzoyl)-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine

• ChemBase编号: 378842
• 分子式: C21H25N7O3
• 平均质量: 423.4683
• 单一同位素质量: 423.2018877
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(C(=O)c3c(OC)cccc3)CC1)non2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C21H25N7O3/c1-30-16-8-4-3-7-15(16)21(29)28-13-11-27(12-14-28)20-19(26-9-5-2-6-10-26)22-17-18(23-20)25-31-24-17/h3-4,7-8H,2,5-6,9-14H2,1H3
• InChIKey: SYCHVBWQFQOCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• 别名: 5-[4-(2-methoxybenzoyl)-1-piperazinyl]-6-(1-piperidinyl)[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): 2.5638187
• LogD (pH = 7.4): 2.5638187
• Log P: 2.5638187
• 摩尔折射率: 120.0478 cm^3
• 极化性: 42.287743 Å^3
• 极化表面积: 100.72 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: 3.73
• LOG S: -3.46
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3