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

• ChemBase编号: 667810
• 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(CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)CC1N(CCc2ccccc2)CCNC1=O)CCC(O)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,26)10-13-22(3)18(24)15-17-19(25)21-11-14-23(17)12-9-16-7-5-4-6-8-16/h4-8,17,26H,9-15H2,1-3H3,(H,21,25)
• InChIKey: ZBLCNCLTTQINLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8631879
• LogD (pH = 7.4): 0.43889594
• Log P: 0.5608669
• 摩尔折射率: 102.5498 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