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

• ChemBase编号: 328734
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-2-31-24(30)21-15-9-10-16-27(21)23(29)20-17-28(26-25-20)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,21-22H,2,9-10,15-16H2,1H3
• InChIKey: OSAAEUAJGPAGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[1-(diphenylmethyl)-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): 4.2557936
• LogD (pH = 7.4): 4.255794
• Log P: 4.255794
• 摩尔折射率: 128.2032 cm^3
• 极化性: 44.817543 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.68
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5