2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 784032
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C)CC(C)(C)C
• InChI: InChI=1S/C21H29FN4O2/c1-21(2,3)13-26-8-7-23-20(28)18(26)11-19(27)25(4)12-16-10-14-9-15(22)5-6-17(14)24-16/h5-6,9-10,18,24H,7-8,11-13H2,1-4H3,(H,23,28)
• InChIKey: RFWCRGKSSDPSNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.343578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13903485
• LogD (pH = 7.4): 1.7106422
• Log P: 1.9889653
• 摩尔折射率: 106.9028 cm^3
• 极化性: 42.33275 Å^3
• 极化表面积: 68.44 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: 1.21
• LOG S: -3.07
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6