2-(1-benzyl-3-oxopiperazin-2-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 404767
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)CC(=C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-21(13-15(2)3)18(23)12-17-19(24)20-10-11-22(17)14-16-8-6-5-7-9-16/h5-9,17H,2,4,10-14H2,1,3H3,(H,20,24)
• InChIKey: PBPYTNFELVIFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.468951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41346475
• LogD (pH = 7.4): 1.4739639
• Log P: 1.5366153
• 摩尔折射率: 95.7734 cm^3
• 极化性: 37.239655 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.99
• LOG S: -0.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6