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

• ChemBase编号: 642196
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(OC(C(=O)O)C)c(CN2CC(N(CC2)CC)(C)C)cccc1OC
• Canonical SMILES: CCN1CCN(CC1(C)C)Cc1cccc(c1OC(C(=O)O)C)OC
• InChI: InChI=1S/C19H30N2O4/c1-6-21-11-10-20(13-19(21,3)4)12-15-8-7-9-16(24-5)17(15)25-14(2)18(22)23/h7-9,14H,6,10-13H2,1-5H3,(H,22,23)
• InChIKey: BWIXERKCAAAABC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3046389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18583307
• LogD (pH = 7.4): -0.19510096
• Log P: -0.18451127
• 摩尔折射率: 97.9613 cm^3
• 极化性: 38.455772 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.34
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7