ethyl 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 707511
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)nnn(c1)C1CCCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c1-2-24-17(23)15-10-6-7-11-20(15)16(22)14-12-21(19-18-14)13-8-4-3-5-9-13/h12-13,15H,2-11H2,1H3
• InChIKey: CGKDBYBSQODYBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.546351
• LogD (pH = 7.4): 2.546351
• Log P: 2.546351
• 摩尔折射率: 100.322 cm^3
• 极化性: 34.17401 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.15
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3