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

• ChemBase编号: 634743
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(nc(on1)CN1C(c2cc(F)ccc2)CCCC1)c1nccnc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H18FN5O/c19-14-5-3-4-13(10-14)16-6-1-2-9-24(16)12-17-22-18(23-25-17)15-11-20-7-8-21-15/h3-5,7-8,10-11,16H,1-2,6,9,12H2
• InChIKey: BJSMGIGFSYNRAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5857265
• LogD (pH = 7.4): 2.8003976
• Log P: 2.8957562
• 摩尔折射率: 101.9103 cm^3
• 极化性: 35.048306 Å^3
• 极化表面积: 67.94 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: 2.35
• LOG S: -2.24
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4