2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase编号: 721778
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C15H20N2O5/c1-21-11-4-3-10(13(7-11)22-2)9-17-6-5-16-15(20)12(17)8-14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: NDHQXIIVAUUZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC传统名: {1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• 别名: [1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0231774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.039866
• LogD (pH = 7.4): -3.0489764
• Log P: -1.9463664
• 摩尔折射率: 78.8909 cm^3
• 极化性: 30.838179 Å^3
• 极化表面积: 88.1 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: 2
• Log P: -0.59
• LOG S: -2.25
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6