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

• ChemBase编号: 457368
• 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)NCCc1cc(OC)ccc1)CC(C)(C)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,3)14-23-11-10-22-19(25)17(23)13-18(24)21-9-8-15-6-5-7-16(12-15)26-4/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: NBYVGOCLSKVOIW-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-(3-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[2-(3-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.278096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.049702212
• LogD (pH = 7.4): 1.4872497
• Log P: 1.7348142
• 摩尔折射率: 102.0439 cm^3
• 极化性: 40.00026 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -1.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7