N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 721950
• 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)CCNC1=O)C(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(CCOc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)14-24-9-8-22-21(26)18(24)13-20(25)23(5)10-11-27-19-12-16(3)6-7-17(19)4/h6-7,12,15,18H,8-11,13-14H2,1-5H3,(H,22,26)
• InChIKey: UQWAVLLPIMOFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.141739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47798145
• LogD (pH = 7.4): 2.0827565
• Log P: 2.3959186
• 摩尔折射率: 107.3463 cm^3
• 极化性: 41.69041 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: 1.86
• LOG S: -3.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8