5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 545775
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)c(=O)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H18N4O4/c1-25-13-4-2-12(3-5-13)16(23)20-6-8-21(9-7-20)17(24)14-10-18-11-19-15(14)22/h2-5,10-11H,6-9H2,1H3,(H,18,19,22)
• InChIKey: MOBKBHVRTCEQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55970085
• LogD (pH = 7.4): -0.56633484
• Log P: -0.559613
• 摩尔折射率: 90.0041 cm^3
• 极化性: 33.777702 Å^3
• 极化表面积: 91.31 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: -1.75
• LOG S: -1.51
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3