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

• ChemBase编号: 388579
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-2-27-20(26)17-11-7-12-23(14-17)19(25)18-15-24(22-21-18)13-6-10-16-8-4-3-5-9-16/h3-5,8-9,15,17H,2,6-7,10-14H2,1H3
• InChIKey: JKCITERCJLCMQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8934958
• LogD (pH = 7.4): 2.8934958
• Log P: 2.8934958
• 摩尔折射率: 113.5324 cm^3
• 极化性: 38.85926 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.83
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6