2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid

• ChemBase编号: 506209
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(c2cc(c(cc2)OC)OC)C(=O)O)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)C(N1CCN(C(=O)C1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-26-16-9-8-14(12-17(16)27-2)19(20(24)25)21-10-11-22(18(23)13-21)15-6-4-3-5-7-15/h8-9,12,15,19H,3-7,10-11,13H2,1-2H3,(H,24,25)
• InChIKey: DQAWSHYLRAKCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid
• IUPAC传统名: (4-cyclohexyl-3-oxopiperazin-1-yl)(3,4-dimethoxyphenyl)acetic acid
• 别名: (4-cyclohexyl-3-oxopiperazin-1-yl)(3,4-dimethoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8210068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31646785
• LogD (pH = 7.4): -1.2101669
• Log P: 1.0823362
• 摩尔折射率: 100.1024 cm^3
• 极化性: 39.282665 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.53
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6