N-[(5-methylpyrazin-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 539693
• 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)NCc1ncc(nc1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H22F3N5O2/c1-13-9-26-15(10-25-13)11-27-18(29)8-17-19(30)24-6-7-28(17)12-14-4-2-3-5-16(14)20(21,22)23/h2-5,9-10,17H,6-8,11-12H2,1H3,(H,24,30)(H,27,29)
• InChIKey: BTXFEWHQFXPNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.098376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.057198476
• LogD (pH = 7.4): 0.35575697
• Log P: 0.361339
• 摩尔折射率: 103.0252 cm^3
• 极化性: 38.968292 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.12
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6