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

• ChemBase编号: 788862
• 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)CC1N(CCN(C1)C)C)cc2)c1c(F)cccc1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)C
• InChI: InChI=1S/C24H29FN4O/c1-16-20-12-17(14-26-23(30)13-18-15-28(2)10-11-29(18)3)8-9-22(20)27-24(16)19-6-4-5-7-21(19)25/h4-9,12,18,27H,10-11,13-15H2,1-3H3,(H,26,30)
• InChIKey: VZZIQFSVKOXMNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.16787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2950485
• LogD (pH = 7.4): 2.0195537
• Log P: 3.2753706
• 摩尔折射率: 119.1817 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.06
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5