4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 206414
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C21H21FN2O3/c1-14-10-20-18(12-19(14)25)15(11-21(26)27-20)13-23-6-8-24(9-7-23)17-4-2-16(22)3-5-17/h2-5,10-12,25H,6-9,13H2,1H3
• InChIKey: PYJJIRKBMWMTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164262324
• PubChem CID: 1775467

理论计算性质

• Acid pKa: 9.711701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2961369
• LogD (pH = 7.4): 3.5048466
• Log P: 3.6015275
• 摩尔折射率: 103.1192 cm^3
• 极化性: 38.47089 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