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

• ChemBase编号: 278007
• 分子式: C17H21ClF6N2O3
• 平均质量: 450.8036592
• 单一同位素质量: 450.11448954
• SMILES: c1(C(=O)NCC2NCCCC2)c(OCC(F)(F)F)ccc(c1)OCC(F)(F)F.Cl
• Canonical SMILES: O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NCC1CCCCN1.Cl
• InChI: InChI=1S/C17H20F6N2O3.ClH/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);1H
• InChIKey: FPTQDMHWQWTIAX-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)benzamide hydrochloride
• IUPAC传统名: flecainide hydrochloride
• 别名: N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide hydrochloride

登记号

• MDL号: MFCD19982476
• PubChem SID: 164333917
• PubChem CID: 21447164

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: 32.706814 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

• 熔点: 224 - 226°C
• 疏水性(logP): 3.66

产品相关信息

• 纯度: 95%