1-[3-(chloromethyl)benzoyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase编号: 96575
• 分子式: C18H17ClF3N3O
• 平均质量: 383.7952896
• 单一同位素质量: 383.10122452
• SMILES: N1(c2c(cccn2)C(F)(F)F)CCN(C(=O)c2cccc(c2)CCl)CC1
• Canonical SMILES: ClCc1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H17ClF3N3O/c19-12-13-3-1-4-14(11-13)17(26)25-9-7-24(8-10-25)16-15(18(20,21)22)5-2-6-23-16/h1-6,11H,7-10,12H2
• InChIKey: VGVTUIAKFNIANE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01314398
• PubChem SID: 162083224
• PubChem CID: 2781740

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.577556
• LogD (pH = 7.4): 3.8464355
• Log P: 3.8513536
• 摩尔折射率: 95.4756 cm^3
• 极化性: 34.44658 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