6-methyl-1-(2-methylphenyl)-4-[3-(pyrazin-2-yl)propanoyl]piperazin-2-one

• ChemBase编号: 398072
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CN(C(=O)CCc2nccnc2)CC1C)c1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C)N(C(=O)C1)c1ccccc1C)CCc1cnccn1
• InChI: InChI=1S/C19H22N4O2/c1-14-5-3-4-6-17(14)23-15(2)12-22(13-19(23)25)18(24)8-7-16-11-20-9-10-21-16/h3-6,9-11,15H,7-8,12-13H2,1-2H3
• InChIKey: MGWXNVYCNCNQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(2-methylphenyl)-4-[3-(pyrazin-2-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 6-methyl-1-(2-methylphenyl)-4-[3-(pyrazin-2-yl)propanoyl]piperazin-2-one
• 别名: 6-methyl-1-(2-methylphenyl)-4-[3-(2-pyrazinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.27906
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6693616
• LogD (pH = 7.4): 0.66936606
• Log P: 0.6693661
• 摩尔折射率: 93.8134 cm^3
• 极化性: 36.30556 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.31
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4