5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 726967
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O5/c1-26-12-4-2-3-11(9-12)15(23)20-5-7-21(8-6-20)16(24)13-10-18-17(25)19-14(13)22/h2-4,9-10H,5-8H2,1H3,(H2,18,19,22,25)
• InChIKey: ARMSRXSYORQZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.9737625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85726565
• LogD (pH = 7.4): -0.86842567
• Log P: -0.8571213
• 摩尔折射率: 91.1142 cm^3
• 极化性: 34.31796 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -1.03
• LOG S: -2.24
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 3