tert-butyl 2-(1H-indol-3-yl)piperazine-1-carboxylate

• ChemBase编号: 805670
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCNCC1c1c[nH]c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-8-18-11-15(20)13-10-19-14-7-5-4-6-12(13)14/h4-7,10,15,18-19H,8-9,11H2,1-3H3
• InChIKey: NOEWIPRTUNQYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(1H-indol-3-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(1H-indol-3-yl)piperazine-1-carboxylate
• 别名: 2-(1H-INDOL-3-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 15.906857
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3277688
• LogD (pH = 7.4): 2.0007412
• Log P: 2.4373884
• 摩尔折射率: 85.8132 cm^3
• 极化性: 34.80868 Å^3
• 极化表面积: 57.36 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%