1-(4H-1,2,4-triazol-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]piperazine

• ChemBase编号: 522799
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)12-4-2-1-3-11(12)14(24)23-7-5-22(6-8-23)9-13-19-10-20-21-13/h1-4,10H,5-9H2,(H,19,20,21)
• InChIKey: RGLZMBBGLVYKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4H-1,2,4-triazol-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]piperazine
• IUPAC传统名: 1-(4H-1,2,4-triazol-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]piperazine
• 别名: 1-(4H-1,2,4-triazol-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.612745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67248875
• LogD (pH = 7.4): 0.711649
• Log P: 0.7149242
• 摩尔折射率: 84.0642 cm^3
• 极化性: 29.892405 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4