N-benzyl-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 526350
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H31N3O3/c1-20(2,3)15-23-10-9-21-19(26)17(23)13-18(25)22(11-12-24)14-16-7-5-4-6-8-16/h4-8,17,24H,9-15H2,1-3H3,(H,21,26)
• InChIKey: PGECCWXFAYOBIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57342905
• LogD (pH = 7.4): 0.9213738
• Log P: 1.1373982
• 摩尔折射率: 102.0147 cm^3
• 极化性: 39.942856 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.95
• LOG S: -1.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8