4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 635568
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccc(cc1)F)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nc(ccc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN3O4/c18-11-3-1-10(2-4-11)13-6-5-12(16(22)23)15(20-13)21-8-7-19-14(9-21)17(24)25/h1-6,14,19H,7-9H2,(H,22,23)(H,24,25)
• InChIKey: IXXVNKXROPNDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]piperazine-2-carboxylic acid
• 别名: 4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1167203
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2065716
• LogD (pH = 7.4): -2.9493647
• Log P: -0.32566476
• 摩尔折射率: 87.4653 cm^3
• 极化性: 34.075752 Å^3
• 极化表面积: 102.76 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: 3
• Log P: 0.84
• LOG S: -4.5
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4