2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 340925
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)F)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C24H27FN4O3/c1-2-32-22-6-4-3-5-16(22)15-29-10-9-26-24(31)21(29)13-23(30)27-14-19-12-17-11-18(25)7-8-20(17)28-19/h3-8,11-12,21,28H,2,9-10,13-15H2,1H3,(H,26,31)(H,27,30)
• InChIKey: FQMLZQVEPYXATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.978688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4177697
• LogD (pH = 7.4): 2.0480824
• Log P: 2.066595
• 摩尔折射率: 119.6882 cm^3
• 极化性: 47.07729 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.57
• LOG S: -2.48
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6