2-chloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 95239
• 分子式: C11H12ClF3N4O
• 平均质量: 308.6873896
• 单一同位素质量: 308.06517336
• SMILES: n1c(nccc1C(F)(F)F)N1CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N4O/c12-7-9(20)18-3-5-19(6-4-18)10-16-2-1-8(17-10)11(13,14)15/h1-2H,3-7H2
• InChIKey: UMNFUFUVDKJPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-chloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethanone
• 别名: 2-chloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazino}ethan-1-one

登记号

• MDL号: MFCD01569582
• PubChem SID: 162081889
• PubChem CID: 2779441

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7111459
• LogD (pH = 7.4): 1.7116159
• Log P: 1.7116219
• 摩尔折射率: 67.7731 cm^3
• 极化性: 24.495188 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3