2-(4-ethylpiperazin-1-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase编号: 848698
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CN1CCN(CC1)CC)cc2)c1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C24H29FN4O/c1-3-28-10-12-29(13-11-28)16-23(30)26-15-18-8-9-22-20(14-18)17(2)24(27-22)19-6-4-5-7-21(19)25/h4-9,14,27H,3,10-13,15-16H2,1-2H3,(H,26,30)
• InChIKey: DNXOMOBLRWGQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.0054865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9773764
• LogD (pH = 7.4): 2.725237
• Log P: 3.3353987
• 摩尔折射率: 119.5607 cm^3
• 极化性: 48.031868 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.87
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5