2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 529803
• 分子式: C20H22F3N5O2
• 平均质量: 421.4161896
• 单一同位素质量: 421.17255963
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nccnc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCc1cnccn1
• InChI: InChI=1S/C20H22F3N5O2/c21-20(22,23)15-3-1-2-14(10-15)13-28-9-8-27-19(30)17(28)11-18(29)26-5-4-16-12-24-6-7-25-16/h1-3,6-7,10,12,17H,4-5,8-9,11,13H2,(H,26,29)(H,27,30)
• InChIKey: YFTFCKAHGDMKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.325107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21605225
• LogD (pH = 7.4): 0.46268007
• Log P: 0.46698156
• 摩尔折射率: 103.1331 cm^3
• 极化性: 39.040184 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.53
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7