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

• ChemBase编号: 749149
• 分子式: C19H23N7O3
• 平均质量: 397.43102
• 单一同位素质量: 397.18623763
• SMILES: n1c2c(nc(c1N1CC(OCc3ncccc3)CCC1)N1CCOCC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H23N7O3/c1-2-6-20-14(4-1)13-28-15-5-3-7-26(12-15)19-18(25-8-10-27-11-9-25)21-16-17(22-19)24-29-23-16/h1-2,4,6,15H,3,5,7-13H2
• InChIKey: KSFATVKFWWLUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-(4-morpholinyl)-6-[3-(2-pyridinylmethoxy)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.7231573
• LogD (pH = 7.4): 1.7311932
• Log P: 1.7312967
• 摩尔折射率: 109.7135 cm^3
• 极化性: 39.272205 Å^3
• 极化表面积: 102.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.08
• 极化表面积: 102.53 Å^2
• 可自由旋转的化学键: 5