ethyl 2-[1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 679406
• 分子式: C20H23F3N4O3
• 平均质量: 424.4168296
• 单一同位素质量: 424.17222528
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)nnn(c1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O3/c1-2-30-18(28)11-15-8-5-6-10-27(15)19(29)17-13-26(25-24-17)12-14-7-3-4-9-16(14)20(21,22)23/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3
• InChIKey: MUDCZGOJYAYDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4342256
• LogD (pH = 7.4): 3.4342256
• Log P: 3.4342256
• 摩尔折射率: 114.5184 cm^3
• 极化性: 38.29078 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: 3.23
• LOG S: -4.81
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5