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

• ChemBase编号: 206288
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C16H19NO3/c1-11-7-15-13(9-14(11)18)12(8-16(19)20-15)10-17-5-3-2-4-6-17/h7-9,18H,2-6,10H2,1H3
• InChIKey: BJKRQQMNNWVUGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262198
• PubChem CID: 1807345

理论计算性质

• Acid pKa: 9.71734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28531906
• LogD (pH = 7.4): 2.0158808
• Log P: 2.4666147
• 摩尔折射率: 78.4962 cm^3
• 极化性: 29.911095 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