2-(2,3-dimethoxyphenyl)-2-(3-oxo-4-phenylpiperazin-1-yl)acetic acid

• ChemBase编号: 829526
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(c2c(c(OC)ccc2)OC)C(=O)O)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: COc1c(OC)cccc1C(N1CCN(C(=O)C1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-26-16-10-6-9-15(19(16)27-2)18(20(24)25)21-11-12-22(17(23)13-21)14-7-4-3-5-8-14/h3-10,18H,11-13H2,1-2H3,(H,24,25)
• InChIKey: BLFPIXVMBOLGCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6506524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.058801197
• LogD (pH = 7.4): -1.4153142
• Log P: 1.0129967
• 摩尔折射率: 98.8658 cm^3
• 极化性: 38.531467 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: 2.68
• LOG S: -6.26
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6