2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 360738
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(OC)cccc1)CC(C)(C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,3)14-23-12-11-22-19(25)16(23)13-18(24)21-10-9-15-7-5-6-8-17(15)26-4/h5-8,16H,9-14H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: ZIVRUPVOTKCDEY-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-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -1.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 3.04

JChem

• 摩尔折射率: 102.0439 cm^3
• 极化性: 40.00039 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.103262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.049701665
• LogD (pH = 7.4): 1.4872397
• Log P: 1.7348142