4-(6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)thiomorpholine

• ChemBase编号: 730778
• 分子式: C19H22FN7OS
• 平均质量: 415.4876832
• 单一同位素质量: 415.15905758
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3cc(F)ccc3)CC1)non2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C19H22FN7OS/c20-15-3-1-2-14(12-15)13-25-4-6-26(7-5-25)18-19(27-8-10-29-11-9-27)22-17-16(21-18)23-28-24-17/h1-3,12H,4-11,13H2
• InChIKey: QVWACBAMWJXOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)thiomorpholine
• IUPAC传统名: 4-(6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)thiomorpholine
• 别名: 5-[4-(3-fluorobenzyl)-1-piperazinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6205906
• LogD (pH = 7.4): 2.9030073
• Log P: 3.018389
• 摩尔折射率: 116.69 cm^3
• 极化性: 41.16873 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.02
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 4