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

• ChemBase编号: 632085
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(F)ccc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C23H28FN3O3/c1-2-30-21-9-4-3-7-18(21)16-27-13-12-26-23(29)20(27)15-22(28)25-11-10-17-6-5-8-19(24)14-17/h3-9,14,20H,2,10-13,15-16H2,1H3,(H,25,28)(H,26,29)
• InChIKey: HIYZFIMLLNDWEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7355483
• LogD (pH = 7.4): 2.3204253
• Log P: 2.336493
• 摩尔折射率: 113.4792 cm^3
• 极化性: 43.732143 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -2.04
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7