N-cyclohexyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 395002
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2ccc(cc2)OCC)CCNC1=O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-3-28-19-11-9-17(10-12-19)16-25-14-13-23-22(27)20(25)15-21(26)24(2)18-7-5-4-6-8-18/h9-12,18,20H,3-8,13-16H2,1-2H3,(H,23,27)
• InChIKey: PJWDILJELKDKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-cyclohexyl-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.115105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4395622
• LogD (pH = 7.4): 2.1780381
• Log P: 2.2036035
• 摩尔折射率: 109.8061 cm^3
• 极化性: 42.952362 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.76
• LOG S: -1.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5