2-{2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetic acid

• ChemBase编号: 732672
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)O)CN1CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C20H26N4O3/c1-3-17-13-24(10-9-23(17)2)12-16-11-15(20-21-7-4-8-22-20)5-6-18(16)27-14-19(25)26/h4-8,11,17H,3,9-10,12-14H2,1-2H3,(H,25,26)
• InChIKey: NALWDECXJQJUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxyacetic acid
• 别名: {2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2688327
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5420773
• LogD (pH = 7.4): -0.5601648
• Log P: -0.5411403
• 摩尔折射率: 114.2168 cm^3
• 极化性: 40.73282 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.18
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7