2-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 860776
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc(on1)CN1CCC(Oc2cnccc2)CC1)c1nccnc1
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C17H18N6O2/c1-2-14(10-18-5-1)24-13-3-8-23(9-4-13)12-16-21-17(22-25-16)15-11-19-6-7-20-15/h1-2,5-7,10-11,13H,3-4,8-9,12H2
• InChIKey: KNEJQEUZKAGSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-(5-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7532549
• LogD (pH = 7.4): 0.47591507
• Log P: 0.5650936
• 摩尔折射率: 101.0964 cm^3
• 极化性: 35.178856 Å^3
• 极化表面积: 90.06 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: 0.19
• LOG S: -0.91
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5