tert-butyl 4-[4-(ethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 248751
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nnn(c1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25N5O3/c1-5-16-13(21)12-10-20(18-17-12)11-6-8-19(9-7-11)14(22)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)
• InChIKey: GYWFKICOOMRZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(ethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(ethylcarbamoyl)-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• 别名: tert-butyl 4-[4-(ethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

登记号

• PubChem SID: 164304661
• PubChem CID: 71758577

理论计算性质

• Acid pKa: 11.728965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76415557
• LogD (pH = 7.4): 0.76413786
• Log P: 0.7641559
• 摩尔折射率: 96.8216 cm^3
• 极化性: 32.460968 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.793

产品相关信息

• 纯度: 95%