4-[2-(2-methoxyethoxy)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 390437
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)COCCOC)c1ccc(cc1)C
• Canonical SMILES: COCCOCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O4/c1-13-4-6-15(7-5-13)19-10-14(2)18(11-16(19)20)17(21)12-23-9-8-22-3/h4-7,14H,8-12H2,1-3H3
• InChIKey: YUJFBSANOXSABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyethoxy)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-methoxyethoxy)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-methoxyethoxy)acetyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2915945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7307895
• LogD (pH = 7.4): 0.7307895
• Log P: 0.7307895
• 摩尔折射率: 86.725 cm^3
• 极化性: 33.593945 Å^3
• 极化表面积: 59.08 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: 1.36
• LOG S: -2.7
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6