3-(pyrazin-2-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 636634
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: C(c1c(CCC2CN(C(=O)CCc3nccnc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)CCc1nccnc1
• InChI: InChI=1S/C21H24F3N3O/c22-21(23,24)19-6-2-1-5-17(19)8-7-16-4-3-13-27(15-16)20(28)10-9-18-14-25-11-12-26-18/h1-2,5-6,11-12,14,16H,3-4,7-10,13,15H2
• InChIKey: UEVSKAFNMFVKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(pyrazin-2-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)propyl]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2506676
• LogD (pH = 7.4): 3.250672
• Log P: 3.250672
• 摩尔折射率: 100.7289 cm^3
• 极化性: 37.960743 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.97
• LOG S: -4.85
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6