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

• ChemBase编号: 687165
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCC(N3CCOCC3)CC1)non2
• Canonical SMILES: O1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C19H29N7O2/c1-2-4-8-25(7-3-1)18-19(21-17-16(20-18)22-28-23-17)26-9-5-15(6-10-26)24-11-13-27-14-12-24/h15H,1-14H2
• InChIKey: OYKWOVMRDJOVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(morpholin-4-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• IUPAC传统名: 1-{6-[4-(morpholin-4-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• 别名: 5-(1-azepanyl)-6-[4-(4-morpholinyl)-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): 0.2320975
• LogD (pH = 7.4): 1.7850602
• Log P: 2.046176
• 摩尔折射率: 111.7194 cm^3
• 极化性: 39.850414 Å^3
• 极化表面积: 83.65 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: 0
• Log P: 4.38
• LOG S: -1.63
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 3