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

• ChemBase编号: 380543
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(nc(on1)CNC(=O)CC1CCN(CC1)CCC)c1c(F)cccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-2-9-24-10-7-14(8-11-24)12-17(25)21-13-18-22-19(23-26-18)15-5-3-4-6-16(15)20/h3-6,14H,2,7-13H2,1H3,(H,21,25)
• InChIKey: SIYKVGZORAZRJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.54536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5017234
• LogD (pH = 7.4): 0.9847795
• Log P: 2.9304905
• 摩尔折射率: 109.1198 cm^3
• 极化性: 37.658802 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.14
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7