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

• ChemBase编号: 208491
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1cc2c(c(c1O)C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H27NO3/c1-5-16-8-6-7-9-21(16)11-15-10-17-12(2)13(3)20(23)24-19(17)14(4)18(15)22/h10,16,22H,5-9,11H2,1-4H3
• InChIKey: PVFHAIYAMFDFJK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264401
• PubChem CID: 6216621

理论计算性质

• Acid pKa: 7.055325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5709612
• LogD (pH = 7.4): 2.8713956
• Log P: 2.996196
• 摩尔折射率: 96.8373 cm^3
• 极化性: 37.27631 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 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