4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase编号: 204742
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c12c(c(cc(=O)o1)CN1CCN(Cc3ccccc3)CC1)ccc(c2C)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C22H24N2O3/c1-16-20(25)8-7-19-18(13-21(26)27-22(16)19)15-24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13,25H,9-12,14-15H2,1H3
• InChIKey: HIBUSKNTBOQJQW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260652
• PubChem CID: 5575207

理论计算性质

• Acid pKa: 8.493771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6798721
• LogD (pH = 7.4): 2.3911223
• Log P: 2.6876261
• 摩尔折射率: 107.0169 cm^3
• 极化性: 41.037094 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