1,3-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 836183
• 分子式: C12H14F3N3O
• 平均质量: 273.2542696
• 单一同位素质量: 273.10889674
• SMILES: N1(C(C(=O)N(CC1)C)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: O=C1N(C)CCN(C1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O/c1-8-11(19)17(2)5-6-18(8)10-4-3-9(7-16-10)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: OOJRKOPHJFLMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• 别名: 1,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.729902
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7017355
• LogD (pH = 7.4): 1.849278
• Log P: 1.8515553
• 摩尔折射率: 64.842 cm^3
• 极化性: 23.324018 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2