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

• ChemBase编号: 378141
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O2/c1-32-19-9-5-7-17(13-19)21-10-2-3-11-30(21)22(31)20-15-29(28-27-20)14-16-6-4-8-18(12-16)23(24,25)26/h4-9,12-13,15,21H,2-3,10-11,14H2,1H3
• InChIKey: SXKKDLGLSZEOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 2-(3-methoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7833295
• LogD (pH = 7.4): 4.7833295
• Log P: 4.7833295
• 摩尔折射率: 125.2925 cm^3
• 极化性: 42.113297 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.25
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4