3-[2-(2-methyl-3-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 766989
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1C)c1ccccc1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C17H20N4O4/c1-12-16(24)20(13-5-3-2-4-6-13)10-9-19(12)15(23)11-21-14(22)7-8-18-17(21)25/h2-6,12H,7-11H2,1H3,(H,18,25)
• InChIKey: QDCIFSXORBRFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methyl-3-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[2-(2-methyl-3-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• 别名: 3-[2-(2-methyl-3-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.212557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6975483
• LogD (pH = 7.4): -0.6975489
• Log P: -0.6975483
• 摩尔折射率: 88.3451 cm^3
• 极化性: 34.03789 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.12
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3