ethyl 1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 393648
• 分子式: C19H21F3N4O3
• 平均质量: 410.3902496
• 单一同位素质量: 410.15657521
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O3/c1-2-29-18(28)14-6-8-25(9-7-14)17(27)16-12-26(24-23-16)11-13-4-3-5-15(10-13)19(20,21)22/h3-5,10,12,14H,2,6-9,11H2,1H3
• InChIKey: NWLPZQJNFLPLKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.882207
• LogD (pH = 7.4): 2.8822072
• Log P: 2.8822072
• 摩尔折射率: 110.3041 cm^3
• 极化性: 36.478245 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: 1.62
• LOG S: -5.47
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4