tert-butyl 2-(pyridin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 805651
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)c1ccncc1
• Canonical SMILES: O=C(N1CCNCC1c1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-9-8-16-10-12(17)11-4-6-15-7-5-11/h4-7,12,16H,8-10H2,1-3H3
• InChIKey: TWCPGLSBSIYETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(pyridin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(pyridin-4-yl)piperazine-1-carboxylate
• 别名: 2-PYRIDIN-4-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7771413
• LogD (pH = 7.4): 0.84805924
• Log P: 1.120954
• 摩尔折射率: 72.5698 cm^3
• 极化性: 28.699413 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%