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

• ChemBase编号: 436103
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: C(c1cc(CCC2CN(C(=O)CCc3nccnc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CCc1cnccn1
• InChI: InChI=1S/C21H24F3N3O/c22-21(23,24)18-5-1-3-16(13-18)6-7-17-4-2-12-27(15-17)20(28)9-8-19-14-25-10-11-26-19/h1,3,5,10-11,13-14,17H,2,4,6-9,12,15H2
• InChIKey: IWVPRYKRWVEGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(pyrazin-2-yl)-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(3-{2-[3-(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: 37.959946 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: -5.51
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6