7-hydroxy-4-methyl-8-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 186154
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c12c(CN3CCCCC3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)oc(=O)cc2C
• InChI: InChI=1S/C16H19NO3/c1-11-9-15(19)20-16-12(11)5-6-14(18)13(16)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3
• InChIKey: DIJMIZCQAHRDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-methyl-8-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-methyl-8-(piperidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164242064
• PubChem CID: 5360358

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 6.6213565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12762915
• LogD (pH = 7.4): 1.1729257
• Log P: 1.2062283
• 摩尔折射率: 78.4962 cm^3
• 极化性: 29.983881 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds