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

• ChemBase编号: 317314
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n1c2c(nc(c1N1CC(COC)CCC1)N1CCOCC1)non2
• Canonical SMILES: COCC1CCCN(C1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C15H22N6O3/c1-22-10-11-3-2-4-21(9-11)15-14(20-5-7-23-8-6-20)16-12-13(17-15)19-24-18-12/h11H,2-10H2,1H3
• InChIKey: YDUBGSHGAIZWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(methoxymethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[3-(methoxymethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-[3-(methoxymethyl)-1-piperidinyl]-6-(4-morpholinyl)[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): 1.1877787
• LogD (pH = 7.4): 1.1877787
• Log P: 1.1877787
• 摩尔折射率: 92.72 cm^3
• 极化性: 32.453915 Å^3
• 极化表面积: 89.64 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: 2.64
• LOG S: -2.01
• 极化表面积: 89.64 Å^2
• 可自由旋转的化学键: 3