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

• ChemBase编号: 509773
• 分子式: C11H13F3N4O2
• 平均质量: 290.2417296
• 单一同位素质量: 290.09906034
• SMILES: c1(N2CC(N(CC2)C)C(=O)O)nc(C(F)(F)F)ccn1
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N4O2/c1-17-4-5-18(6-7(17)9(19)20)10-15-3-2-8(16-10)11(12,13)14/h2-3,7H,4-6H2,1H3,(H,19,20)
• InChIKey: LNGSRELTHOLYLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6015698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0852741
• LogD (pH = 7.4): -1.168127
• Log P: -1.0846053
• 摩尔折射率: 64.5786 cm^3
• 极化性: 23.44718 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.79
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2