4-(5-hydroxypyrazine-2-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 336515
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C17H18N4O3/c1-12-2-4-13(5-3-12)10-20-6-7-21(11-16(20)23)17(24)14-8-19-15(22)9-18-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,22)
• InChIKey: AYDCYLXQEALGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-hydroxypyrazine-2-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-hydroxypyrazine-2-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-hydroxy-2-pyrazinyl)carbonyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.687667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6973705
• LogD (pH = 7.4): 0.69519764
• Log P: 0.6973983
• 摩尔折射率: 87.9234 cm^3
• 极化性: 33.072674 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.62
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3