2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 335126
• 分子式: C23H28FN3O4
• 平均质量: 429.4845232
• 单一同位素质量: 429.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(F)cc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O4/c1-30-19-8-5-17(21(13-19)31-2)15-27-12-11-26-23(29)20(27)14-22(28)25-10-9-16-3-6-18(24)7-4-16/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: XQDOWYYUWXGFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.661906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4160546
• LogD (pH = 7.4): 1.8136314
• Log P: 1.8220139
• 摩尔折射率: 115.1938 cm^3
• 极化性: 44.430775 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.1
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7