ethyl 4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-amido]piperidine-1-carboxylate

• ChemBase编号: 347675
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-2-28-20(27)24-13-10-17(11-14-24)21-19(26)18-15-25(23-22-18)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17H,2,6,9-14H2,1H3,(H,21,26)
• InChIKey: MLAICZHALPSTMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.9846 cm^3
• 极化性: 40.008705 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.167899
• LogD (pH = 7.4): 2.1678853
• Log P: 2.1678994

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.28