2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide

• ChemBase编号: 595606
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-6-16-7-9-17(10-8-16)14-23(5)19(25)13-18-20(26)22-11-12-24(18)15-21(2,3)4/h7-10,18H,6,11-15H2,1-5H3,(H,22,26)
• InChIKey: OJEVJMMXESSOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-(4-ethylbenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.465671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97688764
• LogD (pH = 7.4): 2.5269141
• Log P: 2.7854903
• 摩尔折射率: 105.3646 cm^3
• 极化性: 41.08665 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -1.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6