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

• ChemBase编号: 687109
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CC(=O)NCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCNC(=O)C1)c1cccnc1
• InChI: InChI=1S/C18H19N3O4/c22-17-11-21(7-6-20-17)10-15-8-13(14-2-1-5-19-9-14)3-4-16(15)25-12-18(23)24/h1-5,8-9H,6-7,10-12H2,(H,20,22)(H,23,24)
• InChIKey: JCSOKZYGQNMLPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3022146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.76988
• LogD (pH = 7.4): -2.878454
• Log P: -1.7305689
• 摩尔折射率: 90.9623 cm^3
• 极化性: 36.454163 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.38
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6