tert-butyl 4-(5-hydroxy-1H-indol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 800410
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1c[nH]c2c1cc(cc2)O
• Canonical SMILES: O=C(N1CCC(CC1)c1c[nH]c2c1cc(O)cc2)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-8-6-12(7-9-20)15-11-19-16-5-4-13(21)10-14(15)16/h4-5,10-12,19,21H,6-9H2,1-3H3
• InChIKey: SMDFONAMHVUODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(5-hydroxy-1H-indol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(5-hydroxy-1H-indol-3-yl)piperidine-1-carboxylate
• 别名: tert-butyl 4-(5-hydroxy-1H-indol-3-yl)piperidine-1-carboxylate

理论计算性质

• Acid pKa: 9.555216
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1566625
• LogD (pH = 7.4): 3.153692
• Log P: 3.1567004
• 摩尔折射率: 89.5415 cm^3
• 极化性: 35.717793 Å^3
• 极化表面积: 65.56 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%