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

• ChemBase编号: 524337
• 分子式: C21H23F3N6O
• 平均质量: 432.4421296
• 单一同位素质量: 432.18854405
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)nnn(c1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N6O/c22-21(23,24)18-7-2-1-5-16(18)13-29-14-19(26-27-29)20(31)30-10-4-3-6-17(30)8-11-28-12-9-25-15-28/h1-2,5,7,9,12,14-15,17H,3-4,6,8,10-11,13H2
• InChIKey: TZDDHUYMIVOTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-({1-[2-(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): 2.6505868
• LogD (pH = 7.4): 3.1147594
• Log P: 3.1834142
• 摩尔折射率: 121.0226 cm^3
• 极化性: 40.15579 Å^3
• 极化表面积: 68.84 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: 2.44
• LOG S: -5.08
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6