2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 427797
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc2c1cccc2)C)CC(C)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-23(2,3)16-26-13-12-24-22(28)20(26)14-21(27)25(4)15-18-10-7-9-17-8-5-6-11-19(17)18/h5-11,20H,12-16H2,1-4H3,(H,24,28)
• InChIKey: DFXBQOXWZQTYFD-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-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-(naphthalen-1-ylmethyl)acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.430227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0302694
• LogD (pH = 7.4): 2.5684323
• Log P: 2.816977
• 摩尔折射率: 112.1726 cm^3
• 极化性: 45.012764 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -1.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6