4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase编号: 205218
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c12c(c(cc(=O)o1)CN1CCN(c3ccc(cc3)F)CC1)ccc(c2C)O
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C21H21FN2O3/c1-14-19(25)7-6-18-15(12-20(26)27-21(14)18)13-23-8-10-24(11-9-23)17-4-2-16(22)3-5-17/h2-7,12,25H,8-11,13H2,1H3
• InChIKey: GIOGGQZXMZYKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-hydroxy-8-methylchromen-2-one

登记号

• PubChem SID: 164261128
• PubChem CID: 5575683

理论计算性质

• Acid pKa: 8.220238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.172618
• LogD (pH = 7.4): 3.4095995
• Log P: 3.3493412
• 摩尔折射率: 103.1192 cm^3
• 极化性: 38.472248 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