2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(2-phenylpropan-2-yl)acetamide

• ChemBase编号: 719400
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NC(c1ccccc1)(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NC(c1ccccc1)(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)10-12-23-13-11-21-19(25)17(23)14-18(24)22-20(3,4)16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: LKDXNPPLXSWQFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4945186
• LogD (pH = 7.4): 2.0372488
• Log P: 2.28959
• 摩尔折射率: 100.1626 cm^3
• 极化性: 39.321743 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: 2.11
• LOG S: -3.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7