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

• ChemBase编号: 600587
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nc(on1)CN1CC(C(=O)c2sccc2)CCC1)c1nccnc1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C17H17N5O2S/c23-16(14-4-2-8-25-14)12-3-1-7-22(10-12)11-15-20-17(21-24-15)13-9-18-5-6-19-13/h2,4-6,8-9,12H,1,3,7,10-11H2
• InChIKey: ICFHYULPHTYFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: (1-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.350856
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9960906
• LogD (pH = 7.4): 1.8753401
• Log P: 1.9134159
• 摩尔折射率: 104.204 cm^3
• 极化性: 35.982555 Å^3
• 极化表面积: 85.01 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: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.49
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5