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

• ChemBase编号: 705897
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(N3CCCCC3)CC1)non2
• Canonical SMILES: C1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-2-8-23(9-3-1)14-6-12-25(13-7-14)18-17(24-10-4-5-11-24)19-15-16(20-18)22-26-21-15/h14H,1-13H2
• InChIKey: IAXSDGABGGCERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine
• IUPAC传统名: 4-(piperidin-1-yl)-1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine
• 别名: 1'-[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1600248
• LogD (pH = 7.4): 0.1226435
• Log P: 2.2259052
• 摩尔折射率: 105.5849 cm^3
• 极化性: 37.293903 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: 4.31
• LOG S: -3.03
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 3