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

• ChemBase编号: 646186
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: C(c1c(CCC2CN(C(=O)CCCn3ncnc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)CCCn1cncn1
• InChI: InChI=1S/C20H25F3N4O/c21-20(22,23)18-7-2-1-6-17(18)10-9-16-5-3-11-26(13-16)19(28)8-4-12-27-15-24-14-25-27/h1-2,6-7,14-16H,3-5,8-13H2
• InChIKey: PWCMUHGWRYJEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4745364
• LogD (pH = 7.4): 3.4747787
• Log P: 3.4747818
• 摩尔折射率: 113.1744 cm^3
• 极化性: 37.57227 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7