5-hydroxy-3,4,7-trimethyl-6-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 207969
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c12c(c(c(=O)oc2cc(c(c1O)CN1CCCCC1)C)C)C
• Canonical SMILES: Cc1cc2oc(=O)c(c(c2c(c1CN1CCCCC1)O)C)C
• InChI: InChI=1S/C18H23NO3/c1-11-9-15-16(12(2)13(3)18(21)22-15)17(20)14(11)10-19-7-5-4-6-8-19/h9,20H,4-8,10H2,1-3H3
• InChIKey: XBLZFNIQMSHTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3,4,7-trimethyl-6-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 5-hydroxy-3,4,7-trimethyl-6-(piperidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164263879
• PubChem CID: 5577622

理论计算性质

• Acid pKa: 6.5197053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0952022
• LogD (pH = 7.4): 2.067939
• Log P: 2.1009307
• 摩尔折射率: 87.8945 cm^3
• 极化性: 33.59172 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 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