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

• ChemBase编号: 457983
• 分子式: C20H31N7O2
• 平均质量: 401.50584
• 单一同位素质量: 401.25392327
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCC(N3CC(O)CCC3)CC1)non2
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C20H31N7O2/c28-16-6-5-11-27(14-16)15-7-12-26(13-8-15)20-19(25-9-3-1-2-4-10-25)21-17-18(22-20)24-29-23-17/h15-16,28H,1-14H2
• InChIKey: UDCKVLPAYGIQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[6-(1-azepanyl)[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): -1.1956346
• LogD (pH = 7.4): 0.36238194
• Log P: 2.040139
• 摩尔折射率: 116.1484 cm^3
• 极化性: 41.613094 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: 4.26
• LOG S: -3.29
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 3