1-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 599548
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(CC(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H20N4O4/c1-13-2-4-14(5-3-13)10-20-8-9-21(11-17(20)25)18(26)12-22-16(24)7-6-15(23)19-22/h2-7H,8-12H2,1H3,(H,19,23)
• InChIKey: HMBNIFJCJAHRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2H-pyridazine-3,6-dione
• 别名: 1-{2-[4-(4-methylbenzyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Log P: -0.6871293
• 摩尔折射率: 94.6333 cm^3
• 极化性: 35.55459 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.280194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6871357
• LogD (pH = 7.4): -0.68763596

Provided by Chembridge

• Log P: -0.18
• LOG S: -2.96
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1