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

• ChemBase编号: 352913
• 分子式: C20H38N4O3
• 平均质量: 382.54072
• 单一同位素质量: 382.2943911
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1CC(C)(C)C)CCCCN1CCOCC1
• InChI: InChI=1S/C20H38N4O3/c1-20(2,3)16-24-10-7-21-19(26)17(24)15-18(25)22(4)8-5-6-9-23-11-13-27-14-12-23/h17H,5-16H2,1-4H3,(H,21,26)
• InChIKey: JVUXJAWYMBZPDW-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-[4-(morpholin-4-yl)butyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[4-(morpholin-4-yl)butyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-[4-(4-morpholinyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.532275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1279829
• LogD (pH = 7.4): -0.03287109
• Log P: 0.48049363
• 摩尔折射率: 107.7134 cm^3
• 极化性: 42.276962 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: 0.92
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9