2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 73586
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(c2ncccc2C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-9-7-17(8-10-18)12-11(13(19)20)5-4-6-16-12/h4-6H,7-10H2,1-3H3,(H,19,20)
• InChIKey: RQDJPSKVYOSWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
• 别名: 4-(3-Carboxypyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester; 4-(3-Carboxypyridin-2-yl)piperazine, N1-BOC protected

登记号

• MDL号: MFCD06245542
• PubChem SID: 162038505
• PubChem CID: 2771822

理论计算性质

• Acid pKa: 2.434786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1962054
• LogD (pH = 7.4): -0.6525538
• Log P: 0.23739395
• 摩尔折射率: 81.6499 cm^3
• 极化性: 30.718418 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Toxic