1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-(methylamino)ethan-1-one hydrochloride

• ChemBase编号: 241754
• 分子式: C13H17Cl2F3N4O
• 平均质量: 373.2014896
• 单一同位素质量: 372.0731512
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCN(C(=O)CNC)CC1.Cl
• Canonical SMILES: CNCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C13H16ClF3N4O.ClH/c1-18-8-11(22)20-2-4-21(5-3-20)12-10(14)6-9(7-19-12)13(15,16)17;/h6-7,18H,2-5,8H2,1H3;1H
• InChIKey: SSNAHINTFRTBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-(methylamino)ethan-1-one hydrochloride
• IUPAC传统名: 1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-(methylamino)ethanone hydrochloride
• 别名: N-(2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-oxoethyl)-N-methylamine hydrochloride

登记号

• MDL号: MFCD07289575
• PubChem SID: 164297664
• PubChem CID: 16195952

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4578211
• LogD (pH = 7.4): 0.097995624
• Log P: 1.5224324
• 摩尔折射率: 77.8773 cm^3
• 极化性: 28.649347 Å^3
• 极化表面积: 48.47 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): 1.052

产品相关信息

• 纯度: 95%
• 成盐信息: HCl