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

• ChemBase编号: 858674
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)nnn(c1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-2-27-20(26)18-12-6-7-14-24(18)19(25)17-15-23(22-21-17)13-8-11-16-9-4-3-5-10-16/h3-5,9-10,15,18H,2,6-8,11-14H2,1H3
• InChIKey: IWPDGTCZEYLJJV-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-2-carboxylate
• IUPAC传统名: ethyl 1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[1-(3-phenylpropyl)-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): 3.2047834
• LogD (pH = 7.4): 3.2047834
• Log P: 3.2047834
• 摩尔折射率: 113.2764 cm^3
• 极化性: 38.8592 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: 2.82
• LOG S: -4.89
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6