7-hydroxy-4-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 199505
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c12c(CN3CC(CCC3)C)c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C23H25NO4/c1-15-4-3-11-24(13-15)14-20-21(25)10-9-18-19(12-22(26)28-23(18)20)16-5-7-17(27-2)8-6-16/h5-10,12,15,25H,3-4,11,13-14H2,1-2H3
• InChIKey: KHHJEQHMCNCFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164255415
• PubChem CID: 6285389

理论计算性质

• Acid pKa: 6.5459876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5080872
• LogD (pH = 7.4): 2.4997084
• Log P: 2.533587
• 摩尔折射率: 118.7017 cm^3
• 极化性: 42.086845 Å^3
• 极化表面积: 59.0 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