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

• ChemBase编号: 686115
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c2c(ccc1)cccc2)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C23H31N3O2/c1-23(2,3)16-26-14-13-25-22(28)20(26)15-21(27)24-12-11-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,20H,11-16H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: SCNUXPDZABIPGX-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-(naphthalen-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(naphthalen-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[2-(1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.460019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0974454
• LogD (pH = 7.4): 2.6344054
• Log P: 2.881962
• 摩尔折射率: 112.0309 cm^3
• 极化性: 45.014378 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.37
• LOG S: -2.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7