5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 721954
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O4/c1-26-16-6-5-12(9-15(16)19(24)25)11-22-8-7-21-18(23)17(22)13-3-2-4-14(20)10-13/h2-6,9-10,17H,7-8,11H2,1H3,(H,21,23)(H,24,25)
• InChIKey: KRTUZFRIWXFBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2033567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26883307
• LogD (pH = 7.4): -1.0916
• Log P: 0.6969141
• 摩尔折射率: 93.7289 cm^3
• 极化性: 35.68612 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.5
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5