4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase编号: 204548
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c12c(c(cc(=O)o1)CN1CCN(c3cc(Cl)ccc3)CC1)ccc(c2C)O
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C21H21ClN2O3/c1-14-19(25)6-5-18-15(11-20(26)27-21(14)18)13-23-7-9-24(10-8-23)17-4-2-3-16(22)12-17/h2-6,11-12,25H,7-10,13H2,1H3
• InChIKey: RSJYTOHLANCOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7-hydroxy-8-methylchromen-2-one

登记号

• PubChem SID: 164260458
• PubChem CID: 5574952

理论计算性质

• Acid pKa: 8.222001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.60939
• LogD (pH = 7.4): 3.8642728
• Log P: 3.8084905
• 摩尔折射率: 107.7076 cm^3
• 极化性: 40.675144 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