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

• ChemBase编号: 613805
• 分子式: C19H21F3N4O3
• 平均质量: 410.3902496
• 单一同位素质量: 410.15657521
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O3/c1-2-29-18(28)14-7-5-9-25(10-14)17(27)16-12-26(24-23-16)11-13-6-3-4-8-15(13)19(20,21)22/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3
• InChIKey: QHCFVTPZSGQZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 1-({1-[2-(trifluoromethyl)benzyl]-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): 3.0381143
• LogD (pH = 7.4): 3.0381145
• Log P: 3.0381145
• 摩尔折射率: 110.1501 cm^3
• 极化性: 36.479023 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: 2.61
• LOG S: -4.83
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4