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

• ChemBase编号: 452114
• 分子式: C22H21F3N4O
• 平均质量: 414.4235496
• 单一同位素质量: 414.16674597
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H21F3N4O/c23-22(24,25)19-10-4-6-16(12-19)13-29-15-20(26-27-29)21(30)28-11-5-9-18(14-28)17-7-2-1-3-8-17/h1-4,6-8,10,12,15,18H,5,9,11,13-14H2
• InChIKey: GUFKRJMIPZJSAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.655537
• LogD (pH = 7.4): 4.655537
• Log P: 4.655537
• 摩尔折射率: 119.1131 cm^3
• 极化性: 39.56241 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -6.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4