4-[(4-benzylpiperazin-1-yl)methyl]-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 206421
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccccc2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C22H24N2O3/c1-16-11-21-19(13-20(16)25)18(12-22(26)27-21)15-24-9-7-23(8-10-24)14-17-5-3-2-4-6-17/h2-6,11-13,25H,7-10,14-15H2,1H3
• InChIKey: CUWNBCSQEXBKNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262331
• PubChem CID: 1775488

理论计算性质

• Acid pKa: 9.723356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6860924
• LogD (pH = 7.4): 2.457934
• Log P: 3.1566706
• 摩尔折射率: 107.0169 cm^3
• 极化性: 41.03569 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 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