4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6-hydroxy-2H-chromen-2-one

• ChemBase编号: 204775
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C20H19ClN2O3/c21-15-2-1-3-16(11-15)23-8-6-22(7-9-23)13-14-10-20(25)26-19-5-4-17(24)12-18(14)19/h1-5,10-12,24H,6-9,13H2
• InChIKey: IQTBSBWVUACUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6-hydroxy-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6-hydroxychromen-2-one

登记号

• PubChem SID: 164260685
• PubChem CID: 1770324

理论计算性质

• Acid pKa: 9.359836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2606945
• LogD (pH = 7.4): 3.453486
• Log P: 3.5494487
• 摩尔折射率: 102.6664 cm^3
• 极化性: 38.9104 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