2-(1-ethylpiperidin-4-yl)-N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 863549
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nc(on1)CNC(=O)CC1CCN(CC1)CC)c1c(F)cccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-2-23-9-7-13(8-10-23)11-16(24)20-12-17-21-18(22-25-17)14-5-3-4-6-15(14)19/h3-6,13H,2,7-12H2,1H3,(H,20,24)
• InChIKey: LJVXCQKSDMQDET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.482397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85548687
• LogD (pH = 7.4): 0.781462
• Log P: 2.4372814
• 摩尔折射率: 104.5958 cm^3
• 极化性: 35.823578 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.59
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6