2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzaldehyde

• ChemBase编号: 96555
• 分子式: C17H16F3N3O
• 平均质量: 335.3236496
• 单一同位素质量: 335.12454681
• SMILES: N1(c2ccc(cn2)C(F)(F)F)CCN(c2ccccc2C=O)CC1
• Canonical SMILES: O=Cc1ccccc1N1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O/c18-17(19,20)14-5-6-16(21-11-14)23-9-7-22(8-10-23)15-4-2-1-3-13(15)12-24/h1-6,11-12H,7-10H2
• InChIKey: IQYINUQJLSBDSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzaldehyde
• IUPAC传统名: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzaldehyde
• 别名: 2-{4-[5-(trifluoromethyl)-2-pyridyl]piperazino}benzaldehyde

登记号

• MDL号: MFCD00662543
• PubChem SID: 162083204
• PubChem CID: 2781707

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6020901
• LogD (pH = 7.4): 3.7837284
• Log P: 3.7866654
• 摩尔折射率: 87.7495 cm^3
• 极化性: 30.907938 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