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

• ChemBase编号: 769877
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-19(25)16-9-6-11-22(13-16)18(24)17-14-23(21-20-17)12-10-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3
• InChIKey: IIZIXHIFZWCZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(2-phenylethyl)-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): 2.4489272
• LogD (pH = 7.4): 2.4489272
• Log P: 2.4489272
• 摩尔折射率: 108.9314 cm^3
• 极化性: 37.022636 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: 2.05
• LOG S: -4.37
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5