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

• ChemBase编号: 508713
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CC(CO)(C)C)C
• Canonical SMILES: OCC(CN(C(=O)CC1N(CCc2ccccc2)CCNC1=O)C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,15-24)14-22(3)18(25)13-17-19(26)21-10-12-23(17)11-9-16-7-5-4-6-8-16/h4-8,17,24H,9-15H2,1-3H3,(H,21,26)
• InChIKey: FIQQUZGKIPZQNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5886645
• LogD (pH = 7.4): 0.71341944
• Log P: 0.8353903
• 摩尔折射率: 102.2521 cm^3
• 极化性: 39.869118 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: -0.1
• LOG S: -3.06
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8