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

• ChemBase编号: 248762
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nnn(c1)C1CN(C(=O)OC(C)(C)C)CCC1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)n1nnc(c1)C(=O)N(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H25N5O3/c1-15(2,3)23-14(22)19-8-6-7-11(9-19)20-10-12(16-17-20)13(21)18(4)5/h10-11H,6-9H2,1-5H3
• InChIKey: FGHRQFZIXKSRLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164304672
• PubChem CID: 71758587

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0884268
• LogD (pH = 7.4): 1.088427
• Log P: 1.088427
• 摩尔折射率: 96.7489 cm^3
• 极化性: 32.460835 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.548

产品相关信息

• 纯度: 95%