2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

• ChemBase编号: 426577
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCOc1ccc(cc1)C)C)CC(C)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-16-6-8-17(9-7-16)27-13-12-23(5)19(25)14-18-20(26)22-10-11-24(18)15-21(2,3)4/h6-9,18H,10-15H2,1-5H3,(H,22,26)
• InChIKey: CMIITRCTSBGYJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47717184
• LogD (pH = 7.4): 2.0134628
• Log P: 2.260498
• 摩尔折射率: 106.7032 cm^3
• 极化性: 41.766083 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -1.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8