2,2,2-trifluoro-N-[4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]acetamide

• ChemBase编号: 247298
• 分子式: C14H16F4N2O2
• 平均质量: 320.2826528
• 单一同位素质量: 320.11479064
• SMILES: C(C(=O)NC1C(c2cc(c(cc2)OC)F)CCNC1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1F)C1CCNCC1NC(=O)C(F)(F)F
• InChI: InChI=1S/C14H16F4N2O2/c1-22-12-3-2-8(6-10(12)15)9-4-5-19-7-11(9)20-13(21)14(16,17)18/h2-3,6,9,11,19H,4-5,7H2,1H3,(H,20,21)
• InChIKey: YEILSRWYXHGSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-[4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-[4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]acetamide
• 别名: 2,2,2-trifluoro-N-[4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]acetamide

登记号

• PubChem SID: 164303208
• PubChem CID: 71758187

理论计算性质

• Acid pKa: 4.750025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7553498
• LogD (pH = 7.4): 0.82558006
• Log P: 0.823733
• 摩尔折射率: 71.5546 cm^3
• 极化性: 26.898148 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.233

产品相关信息

• 纯度: 95%