2-[4-(4-fluorophenyl)-2-[(3-oxopiperazin-1-yl)methyl]phenoxy]acetic acid

• ChemBase编号: 652831
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)O)CN1CC(=O)NCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCNC(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O4/c20-16-4-1-13(2-5-16)14-3-6-17(26-12-19(24)25)15(9-14)10-22-8-7-21-18(23)11-22/h1-6,9H,7-8,10-12H2,(H,21,23)(H,24,25)
• InChIKey: RMHSWHDXOFJZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-[(3-oxopiperazin-1-yl)methyl]phenoxy]acetic acid
• IUPAC传统名: 4-(4-fluorophenyl)-2-[(3-oxopiperazin-1-yl)methyl]phenoxyacetic acid
• 别名: ({4'-fluoro-3-[(3-oxopiperazin-1-yl)methyl]biphenyl-4-yl}oxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3688745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66076964
• LogD (pH = 7.4): -1.6236079
• Log P: -0.55820405
• 摩尔折射率: 93.3356 cm^3
• 极化性: 37.016243 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6