tert-butyl 4-carbamoylpiperidine-1-carboxylate

• ChemBase编号: 91888
• 分子式: C11H20N2O3
• 平均质量: 228.2881
• 单一同位素质量: 228.14739251
• SMILES: N1(CCC(CC1)C(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14/h8H,4-7H2,1-3H3,(H2,12,14)
• InChIKey: YHFUWPUJUMZXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-carbamoylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-carbamoylpiperidine-1-carboxylate
• 别名: tert-Butyl 4-carbamoylpiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-carbamoylpiperidine; 1-(tert-Butoxycarbonyl)piperidine-4-carboxamide; 4-Carbamoylpiperidine, N1-BOC protected; tert-butyl 4-carbamoylpiperidine-1-carboxylate; 1-Boc-4-Piperidine carboxamide; tert-butyl 4-(aminocarbonyl)tetrahydropyridine-1(2H)-carboxylate; 1-N-Boc-Piperidine-4-carboxamide

登记号

• CAS号: 91419-48-6
• MDL号: MFCD02180953
• PubChem SID: 162078586
• PubChem CID: 2735646

理论计算性质

• Acid pKa: 16.373991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.35648257
• LogD (pH = 7.4): 0.35648263
• Log P: 0.35648263
• 摩尔折射率: 59.8926 cm^3
• 极化性: 23.418682 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 159 - 160°C; 163-164°C
• 疏水性(logP): 0.431

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%