4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-6-hydroxy-2H-chromen-2-one

• ChemBase编号: 207061
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C20H19FN2O3/c21-15-1-3-16(4-2-15)23-9-7-22(8-10-23)13-14-11-20(25)26-19-6-5-17(24)12-18(14)19/h1-6,11-12,24H,7-10,13H2
• InChIKey: CRTJBQWFYXDSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-6-hydroxy-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-6-hydroxychromen-2-one

登记号

• PubChem SID: 164262971
• PubChem CID: 1777915

理论计算性质

• Acid pKa: 9.359762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8231791
• LogD (pH = 7.4): 2.9968252
• Log P: 3.088106
• 摩尔折射率: 98.078 cm^3
• 极化性: 36.70883 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds