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

• ChemBase编号: 701610
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(=O)N(CCN(C1)Cc1cc(c2ncccn2)ccc1OCC(=O)O)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(C(=O)C1)C)c1ncccn1
• InChI: InChI=1S/C18H20N4O4/c1-21-7-8-22(11-16(21)23)10-14-9-13(18-19-5-2-6-20-18)3-4-15(14)26-12-17(24)25/h2-6,9H,7-8,10-12H2,1H3,(H,24,25)
• InChIKey: XEEMDCATBPNHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.112617
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9372118
• LogD (pH = 7.4): -2.8016841
• Log P: -1.7927176
• 摩尔折射率: 104.9551 cm^3
• 极化性: 36.760166 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6