ethyl 4-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 818609
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1n(cc(n1)c1cncnc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1nnc(c1)c1cncnc1
• InChI: InChI=1S/C14H18N6O2/c1-2-22-14(21)19-5-3-12(4-6-19)20-9-13(17-18-20)11-7-15-10-16-8-11/h7-10,12H,2-6H2,1H3
• InChIKey: BHFORULLBIBRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35958925
• LogD (pH = 7.4): 0.35959485
• Log P: 0.3595949
• 摩尔折射率: 90.8414 cm^3
• 极化性: 31.358809 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.42
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4