4-{1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 678153
• 分子式: C19H27N7O3
• 平均质量: 401.46278
• 单一同位素质量: 401.21753776
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCC(C(=O)N3CCOCC3)CC1)non2
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C19H27N7O3/c27-19(26-10-12-28-13-11-26)14-4-8-25(9-5-14)18-17(24-6-2-1-3-7-24)20-15-16(21-18)23-29-22-15/h14H,1-13H2
• InChIKey: KDEJISVEIZKIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carbonyl}morpholine
• 别名: 5-[4-(4-morpholinylcarbonyl)-1-piperidinyl]-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): 1.288321
• LogD (pH = 7.4): 1.2883214
• Log P: 1.2883214
• 摩尔折射率: 111.6648 cm^3
• 极化性: 39.600704 Å^3
• 极化表面积: 100.72 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: 0
• Log P: 2.93
• LOG S: -2.21
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3