2-{4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 615924
• 分子式: C11H17F3N6O
• 平均质量: 306.2874896
• 单一同位素质量: 306.14159385
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C11H17F3N6O/c12-11(13,14)8-18-3-5-19(6-4-18)10(21)9-7-20(2-1-15)17-16-9/h7H,1-6,8,15H2
• InChIKey: OIZCCXUKOODHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2907019
• LogD (pH = 7.4): -2.4629467
• Log P: -0.29069522
• 摩尔折射率: 81.2682 cm^3
• 极化性: 25.61054 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.44
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5