7-hydroxy-3,4,8-trimethyl-6-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 209716
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc2c(c(c1O)C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H25NO3/c1-11-5-7-20(8-6-11)10-15-9-16-12(2)13(3)19(22)23-18(16)14(4)17(15)21/h9,11,21H,5-8,10H2,1-4H3
• InChIKey: SITNFQMQLXAIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3,4,8-trimethyl-6-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3,4,8-trimethyl-6-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164265626
• PubChem CID: 5578684

理论计算性质

• Acid pKa: 7.053989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94496465
• LogD (pH = 7.4): 2.2506182
• Log P: 2.3590379
• 摩尔折射率: 92.4431 cm^3
• 极化性: 35.43365 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