1-(4-methoxy-3,5-dimethylbenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 544055
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C19H22N4O4/c1-12-9-14(10-13(2)16(12)27-3)17(24)23-8-7-22(11-15(23)18(25)26)19-20-5-4-6-21-19/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,25,26)
• InChIKey: XVFODMATLFIWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3,5-dimethylbenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(4-methoxy-3,5-dimethylbenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-(4-methoxy-3,5-dimethylbenzoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7685266
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.089682154
• LogD (pH = 7.4): -1.1124456
• Log P: 1.6761111
• 摩尔折射率: 100.4642 cm^3
• 极化性: 37.210247 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4