1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 632500
• 分子式: C12H14F3N3O2
• 平均质量: 289.2536696
• 单一同位素质量: 289.10381136
• SMILES: C1(CN(c2cc(C(F)(F)F)ccn2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O2/c1-17-4-5-18(7-9(17)11(19)20)10-6-8(2-3-16-10)12(13,14)15/h2-3,6,9H,4-5,7H2,1H3,(H,19,20)
• InChIKey: UELHISNISCIXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.19144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0241431
• LogD (pH = 7.4): -0.89762074
• Log P: -0.8716822
• 摩尔折射率: 66.4969 cm^3
• 极化性: 24.224075 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.82
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2