1-[2-(2,3-dimethylphenoxy)acetyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 450274
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(N(C(=O)COc2c(c(ccc2)C)C)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)COc1cccc(c1C)C)c1ncccn1
• InChI: InChI=1S/C19H22N4O4/c1-13-5-3-6-16(14(13)2)27-12-17(24)23-10-9-22(11-15(23)18(25)26)19-20-7-4-8-21-19/h3-8,15H,9-12H2,1-2H3,(H,25,26)
• InChIKey: NQTNSSFTCCNMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dimethylphenoxy)acetyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-[2-(2,3-dimethylphenoxy)acetyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(2,3-dimethylphenoxy)acetyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8300557
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0095119085
• LogD (pH = 7.4): -1.2697363
• Log P: 1.5393435
• 摩尔折射率: 99.2926 cm^3
• 极化性: 37.42054 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5