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

• ChemBase编号: 672716
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C17H27N5O3/c1-2-25-17(24)21-11-9-20(10-12-21)16(23)15-13-22(19-18-15)14-7-5-3-4-6-8-14/h13-14H,2-12H2,1H3
• InChIKey: QEUSHUQBRXMIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(1-cycloheptyl-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): 1.9980248
• LogD (pH = 7.4): 1.998025
• Log P: 1.998025
• 摩尔折射率: 104.1269 cm^3
• 极化性: 35.32975 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: 2.41
• LOG S: -4.34
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2