3-bromo-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 96600
• 分子式: C13H14BrClF3N3O
• 平均质量: 400.6219696
• 单一同位素质量: 398.99608642
• SMILES: n1cc(cc(c1N1CCN(CC1)C(=O)CCBr)Cl)C(F)(F)F
• Canonical SMILES: BrCCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H14BrClF3N3O/c14-2-1-11(22)20-3-5-21(6-4-20)12-10(15)7-9(8-19-12)13(16,17)18/h7-8H,1-6H2
• InChIKey: WZRZPHXDVRGIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-bromo-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propan-1-one
• 别名: 3-bromo-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazino}propan-1-one

登记号

• MDL号: MFCD01571123
• PubChem SID: 162083249
• PubChem CID: 2781780

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9694562
• LogD (pH = 7.4): 2.9737782
• Log P: 2.9738336
• 摩尔折射率: 82.1791 cm^3
• 极化性: 30.135809 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true