1-(3-carboxybenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 726931
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N1CCN(CC1C(=O)O)c1ncccn1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N4O5/c22-14(11-3-1-4-12(9-11)15(23)24)21-8-7-20(10-13(21)16(25)26)17-18-5-2-6-19-17/h1-6,9,13H,7-8,10H2,(H,23,24)(H,25,26)
• InChIKey: WNKXWVWIQGMSQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5555668
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.9886873
• LogD (pH = 7.4): -5.5866175
• Log P: 0.27345738
• 摩尔折射率: 91.1748 cm^3
• 极化性: 33.579124 Å^3
• 极化表面积: 123.93 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: 7
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.43
• 极化表面积: 123.93 Å^2
• 可自由旋转的化学键: 4