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

• ChemBase编号: 370489
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C16H25N5O3/c1-2-24-16(23)20-10-8-19(9-11-20)15(22)14-12-21(18-17-14)13-6-4-3-5-7-13/h12-13H,2-11H2,1H3
• InChIKey: NCARKLIDDOXRPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5534562
• LogD (pH = 7.4): 1.5534563
• Log P: 1.5534563
• 摩尔折射率: 99.5259 cm^3
• 极化性: 33.501163 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.04
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2