N-(3-hydroxy-2,2-dimethylpropyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 643253
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)CC1N(CCCc2ccccc2)CCNC1=O)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,15-24)14-22-18(25)13-17-19(26)21-10-12-23(17)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,17,24H,6,9-15H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: ITKBPJAZLITIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.323452
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5314519
• LogD (pH = 7.4): 0.88592744
• Log P: 1.0562829
• 摩尔折射率: 101.9564 cm^3
• 极化性: 39.869873 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -1.54
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9