3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 781674
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-14-24-18(26-25-14)10-11-19(28)27-12-4-5-15(13-27)8-9-16-6-2-3-7-17(16)20(21,22)23/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,24,25,26)
• InChIKey: KAOFLRGWZMSMEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8834374
• LogD (pH = 7.4): 3.8764608
• Log P: 3.8842325
• 摩尔折射率: 102.3778 cm^3
• 极化性: 37.497723 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7