4-[2-(2-methoxyethoxy)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 605799
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: C1(=O)N(CCN(C1C)C(=O)COCCOC)c1ccc(cc1)OC
• Canonical SMILES: COCCOCC(=O)N1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O5/c1-13-17(21)19(14-4-6-15(23-3)7-5-14)9-8-18(13)16(20)12-24-11-10-22-2/h4-7,13H,8-12H2,1-3H3
• InChIKey: NIQLSMNJGZLNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyethoxy)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-methoxyethoxy)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(2-methoxyethoxy)acetyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.322718
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21188606
• LogD (pH = 7.4): 0.21188606
• Log P: 0.21188606
• 摩尔折射率: 88.2221 cm^3
• 极化性: 34.3748 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.27
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7