2-(3-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)acetamide

• ChemBase编号: 824748
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: c1(n(ncn1)c1ccc(OC(F)(F)F)cc1)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1ncnn1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)26-13-5-3-12(4-6-13)24-15(21-10-22-24)11-2-1-7-23(8-11)9-14(20)25/h3-6,10-11H,1-2,7-9H2,(H2,20,25)
• InChIKey: CFIMRHVNMBXBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• 别名: 2-(3-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 84.5839 cm^3
• 极化性: 33.20174 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.585389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88109165
• LogD (pH = 7.4): 2.134053
• Log P: 2.240295

Provided by Chembridge

• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.63