2-{2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase编号: 762268
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C(CN(Cc2cc(c(OC(C(=O)O)C)cc2)OCC)CC1)(C)C)CC
• Canonical SMILES: CCOc1cc(ccc1OC(C(=O)O)C)CN1CCN(C(C1)(C)C)CC
• InChI: InChI=1S/C20H32N2O4/c1-6-22-11-10-21(14-20(22,4)5)13-16-8-9-17(18(12-16)25-7-2)26-15(3)19(23)24/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H,23,24)
• InChIKey: WJCBKAVGUWINSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-{2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid
• 别名: 2-{2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.3094184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17072366
• LogD (pH = 7.4): 0.16448548
• Log P: 0.17219833
• 摩尔折射率: 102.7099 cm^3
• 极化性: 40.29523 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.9
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8