2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(2-fluorophenyl)methyl]-N-propylacetamide

• ChemBase编号: 549828
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1c(F)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H32FN3O2/c1-5-11-24(14-16-8-6-7-9-17(16)22)19(26)13-18-20(27)23-10-12-25(18)15-21(2,3)4/h6-9,18H,5,10-15H2,1-4H3,(H,23,27)
• InChIKey: ALZSWBOBMCUPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(2-fluorophenyl)methyl]-N-propylacetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(2-fluorophenyl)methyl]-N-propylacetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-(2-fluorobenzyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 13.780944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1892661
• LogD (pH = 7.4): 2.6532574
• Log P: 2.8495326
• 摩尔折射率: 105.2114 cm^3
• 极化性: 40.822483 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8