N-(3-hydroxy-3-methylbutyl)-N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 775603
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC(O)(C)C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H31N3O3/c1-15-5-7-16(8-6-15)14-23-12-10-21-19(25)17(23)13-18(24)22(4)11-9-20(2,3)26/h5-8,17,26H,9-14H2,1-4H3,(H,21,25)
• InChIKey: BRJZCTOZWHMSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.387531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35513604
• LogD (pH = 7.4): 0.72036165
• Log P: 0.78562707
• 摩尔折射率: 102.836 cm^3
• 极化性: 39.866066 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7