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

• ChemBase编号: 642994
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(Cc2cc(c3ncccn3)ccc2OCC(=O)O)C(C(=O)NCC1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCNC(=O)C1C)c1ncccn1
• InChI: InChI=1S/C18H20N4O4/c1-12-18(25)21-7-8-22(12)10-14-9-13(17-19-5-2-6-20-17)3-4-15(14)26-11-16(23)24/h2-6,9,12H,7-8,10-11H2,1H3,(H,21,25)(H,23,24)
• InChIKey: JZIJADOJKHTVCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.26
• LOG S: -2.89
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7

JChem

• LogD (pH = 5.5): -1.6228311
• LogD (pH = 7.4): -2.4982357
• Log P: -1.5061489
• 摩尔折射率: 104.5523 cm^3
• 极化性: 36.760166 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.1777768
• 质子受体: 7
• 质子供体: 2