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

• ChemBase编号: 428341
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: N1(C(c2c(c(OC)ccc2)OC)C(=O)O)CC(=O)NCC1
• Canonical SMILES: COc1c(OC)cccc1C(N1CCNC(=O)C1)C(=O)O
• InChI: InChI=1S/C14H18N2O5/c1-20-10-5-3-4-9(13(10)21-2)12(14(18)19)16-7-6-15-11(17)8-16/h3-5,12H,6-8H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: SSOMWFYVYKWQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5610156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8546153
• LogD (pH = 7.4): -3.309866
• Log P: -0.884202
• 摩尔折射率: 74.1915 cm^3
• 极化性: 29.009335 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: -0.16
• LOG S: -4.59
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5