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

• ChemBase编号: 778815
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1CC(=O)NCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCNC(=O)C1)c1ccccn1
• InChI: InChI=1S/C18H19N3O4/c22-17-11-21(8-7-20-17)10-14-9-13(15-3-1-2-6-19-15)4-5-16(14)25-12-18(23)24/h1-6,9H,7-8,10-12H2,(H,20,22)(H,23,24)
• InChIKey: ZRTHDLQLGGTRLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.78
• LOG S: -2.33
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 90.5903 cm^3
• 极化性: 36.455853 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.2267206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5914861
• LogD (pH = 7.4): -2.6018372
• Log P: -1.5108998