2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 384086
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)CC(=C)C
• InChI: InChI=1S/C19H33N3O2/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/h16-17H,2,4-14H2,1,3H3,(H,20,24)
• InChIKey: XFYZCCBSMUAQIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.604355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27642578
• LogD (pH = 7.4): 1.4351254
• Log P: 1.9264255
• 摩尔折射率: 96.9058 cm^3
• 极化性: 37.967125 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: 3.91
• LOG S: -1.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6