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

• ChemBase编号: 619406
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c2c(nc(c1N1CC(N(CC1)C)c1ccccc1)N1CCCCC1)non2
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C20H25N7O/c1-25-12-13-27(14-16(25)15-8-4-2-5-9-15)20-19(26-10-6-3-7-11-26)21-17-18(22-20)24-28-23-17/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3
• InChIKey: XWCJYFOBOOQNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• 别名: 5-(4-methyl-3-phenyl-1-piperazinyl)-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3501456
• LogD (pH = 7.4): 3.020108
• Log P: 3.4246614
• 摩尔折射率: 112.9257 cm^3
• 极化性: 40.22486 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -2.98
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 3