2,3,3-trichloro-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}prop-2-en-1-one

• ChemBase编号: 96572
• 分子式: C13H11Cl3F3N3O
• 平均质量: 388.6001496
• 单一同位素质量: 386.99197969
• SMILES: N1(C(=O)C(=C(Cl)Cl)Cl)CCN(c2c(cccn2)C(F)(F)F)CC1
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C13H11Cl3F3N3O/c14-9(10(15)16)12(23)22-6-4-21(5-7-22)11-8(13(17,18)19)2-1-3-20-11/h1-3H,4-7H2
• InChIKey: FYFDFCFKRSVBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}prop-2-en-1-one
• IUPAC传统名: 2,3,3-trichloro-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}prop-2-en-1-one
• 别名: 2,3,3-trichloro-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}prop-2-en-1-one

登记号

• MDL号: MFCD01314387
• PubChem SID: 162083221
• PubChem CID: 2781737

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0357137
• LogD (pH = 7.4): 3.3045926
• Log P: 3.309511
• 摩尔折射率: 94.7768 cm^3
• 极化性: 30.768518 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true