3,5-dimethoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid

• ChemBase编号: 689093
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(N(CC1)C)(C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C17H26N2O4/c1-17(2)11-19(7-6-18(17)3)10-14-13(16(20)21)8-12(22-4)9-15(14)23-5/h8-9H,6-7,10-11H2,1-5H3,(H,20,21)
• InChIKey: ZVASRWASVAHTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
• 别名: 3,5-dimethoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2988358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9312838
• LogD (pH = 7.4): -0.94804853
• Log P: -0.9301811
• 摩尔折射率: 89.8904 cm^3
• 极化性: 34.74883 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.76
• LOG S: -3.05
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5