methyl 5-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-5-oxopentanoate

• ChemBase编号: 564388
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CN(C(=O)CCCC(=O)OC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: COC(=O)CCCC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H24N2O4/c1-13-9-14(2)11-15(10-13)20-8-7-19(12-17(20)22)16(21)5-4-6-18(23)24-3/h9-11H,4-8,12H2,1-3H3
• InChIKey: SGAOQHWQKVXBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.302344
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4640583
• LogD (pH = 7.4): 1.4640584
• Log P: 1.4640584
• 摩尔折射率: 90.1139 cm^3
• 极化性: 34.740936 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.21
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6