1-(2-chloropyridine-3-carbonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase编号: 96574
• 分子式: C16H14ClF3N4O
• 平均质量: 370.7567696
• 单一同位素质量: 370.08082343
• SMILES: N1(C(=O)c2cccnc2Cl)CCN(c2ncccc2C(F)(F)F)CC1
• Canonical SMILES: O=C(c1cccnc1Cl)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H14ClF3N4O/c17-13-11(3-1-5-21-13)15(25)24-9-7-23(8-10-24)14-12(16(18,19)20)4-2-6-22-14/h1-6H,7-10H2
• InChIKey: WXFOIONNWJMNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridine-3-carbonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-(2-chloropyridine-3-carbonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• 别名: (2-Chloropyridin-3-yl){4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}methanone

登记号

• MDL号: MFCD01764787
• PubChem SID: 162083223
• PubChem CID: 2781739

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5968626
• LogD (pH = 7.4): 2.865743
• Log P: 2.870661
• 摩尔折射率: 89.3179 cm^3
• 极化性: 31.941198 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true