3,5-dimethoxy-2-[(3-oxopiperazin-1-yl)methyl]benzoic acid

• ChemBase编号: 697540
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(=O)NCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCNC(=O)C1
• InChI: InChI=1S/C14H18N2O5/c1-20-9-5-10(14(18)19)11(12(6-9)21-2)7-16-4-3-15-13(17)8-16/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: KEVXRCOMLGBDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-[(3-oxopiperazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-[(3-oxopiperazin-1-yl)methyl]benzoic acid
• 别名: 3,5-dimethoxy-2-[(3-oxopiperazin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7590106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3592663
• LogD (pH = 7.4): -3.4214296
• Log P: -2.085984
• 摩尔折射率: 75.6178 cm^3
• 极化性: 28.982107 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.31
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5