4-[(2,3-dimethoxyphenyl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 607224
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: C1(C(=O)O)NCCN(C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C14H20N2O4/c1-19-12-5-3-4-10(13(12)20-2)8-16-7-6-15-11(9-16)14(17)18/h3-5,11,15H,6-9H2,1-2H3,(H,17,18)
• InChIKey: ARYGCMXQGMELMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]piperazine-2-carboxylic acid
• 别名: 4-(2,3-dimethoxybenzyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6884915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7262449
• LogD (pH = 7.4): -1.7304844
• Log P: -1.7256014
• 摩尔折射率: 74.1124 cm^3
• 极化性: 29.268837 Å^3
• 极化表面积: 71.03 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: 0.86
• LOG S: -4.05
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5