1-(4-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 636529
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: n1(c(ncn1)C1CCN(C(=O)C)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1ncnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-11(24)22-8-6-12(7-9-22)15-20-10-21-23(15)14-4-2-13(3-5-14)16(17,18)19/h2-5,10,12H,6-9H2,1H3
• InChIKey: NFOULUWHKLEUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-4-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0869436
• LogD (pH = 7.4): 2.0869777
• Log P: 2.086978
• 摩尔折射率: 84.0057 cm^3
• 极化性: 30.986591 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3