N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)(2H3)benzamide

• ChemBase编号: 168997
• 分子式: C17H20F6N2O3
• 平均质量: 414.3427192
• 单一同位素质量: 414.13781183
• SMILES: c1(ccc(c(c1)C(=O)NCC1CCCCN1)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NCC1CCCCN1
• InChI: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
• InChIKey: DJBNUMBKLMJRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)(^2H₃)benzamide
• IUPAC传统名: N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)(^2H₃)benzamide
• 别名: N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide-d3; (±)-Flecainide-d3; Flecaine-d3; Flecainide-d3

登记号

• CAS号: 127413-31-4
• PubChem SID: 162263129
• PubChem CID: 46781583

理论计算性质

• Acid pKa: 13.681352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.944676E-4
• LogD (pH = 7.4): 1.0079992
• Log P: 3.1881418
• 摩尔折射率: 88.3963 cm^3
• 极化性: 32.726273 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 92-93°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F390002

Labelled Flecainide (F390000). Antiarrhythmic (class IC).

参考文献

• Hodess, A.B., et al.: J. Cardiovasc. Pharmacol., 1, 427 (1979)
• Somani, P., et al.: Clin. Pharmacol. Ther., 27, 464 (1979)
• Alessi-Severini, S., et al.: Anal. Profiles Drug Subs. Excip., 21, 169 (1992)