2-{4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-2,6-dimethoxyphenoxy}propanoic acid

• ChemBase编号: 660680
• 分子式: C18H26N2O6
• 平均质量: 366.40884
• 单一同位素质量: 366.17908656
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1OC)CN1CC(=O)N(CC1)CC)OC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1cc(OC)c(c(c1)OC)OC(C(=O)O)C
• InChI: InChI=1S/C18H26N2O6/c1-5-20-7-6-19(11-16(20)21)10-13-8-14(24-3)17(15(9-13)25-4)26-12(2)18(22)23/h8-9,12H,5-7,10-11H2,1-4H3,(H,22,23)
• InChIKey: DFXULYDJZKLIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-2,6-dimethoxyphenoxy}propanoic acid
• IUPAC传统名: 2-{4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-2,6-dimethoxyphenoxy}propanoic acid
• 别名: 2-{4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-2,6-dimethoxyphenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 2.945663
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8000333
• LogD (pH = 7.4): -2.6676683
• Log P: -1.5313355
• 摩尔折射率: 95.0486 cm^3
• 极化性: 37.0466 Å^3
• 极化表面积: 88.54 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: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.18
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 8