4-(5-chloro-3-fluoropyridin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 536788
• 分子式: C10H11ClFN3O2
• 平均质量: 259.6646432
• 单一同位素质量: 259.05238251
• SMILES: N1(c2ncc(cc2F)Cl)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ncc(cc1F)Cl
• InChI: InChI=1S/C10H11ClFN3O2/c11-6-3-7(12)9(14-4-6)15-2-1-13-8(5-15)10(16)17/h3-4,8,13H,1-2,5H2,(H,16,17)
• InChIKey: ZUXGPVNQNHQPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-3-fluoropyridin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-chloro-3-fluoropyridin-2-yl)piperazine-2-carboxylic acid
• 别名: 4-(5-chloro-3-fluoropyridin-2-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.043162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1125256
• LogD (pH = 7.4): -1.1210988
• Log P: -1.1124779
• 摩尔折射率: 60.2497 cm^3
• 极化性: 22.84087 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -3.64
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2