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

• ChemBase编号: 208254
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)O)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1cc2c(C)cc(=O)oc2c(c1O)C
• InChI: InChI=1S/C19H25NO3/c1-4-15-7-5-6-8-20(15)11-14-10-16-12(2)9-17(21)23-19(16)13(3)18(14)22/h9-10,15,22H,4-8,11H2,1-3H3
• InChIKey: ZHXMXULAXFVSAG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264164
• PubChem CID: 6216587

理论计算性质

• Acid pKa: 7.0751286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1602015
• LogD (pH = 7.4): 2.469296
• Log P: 2.6003325
• 摩尔折射率: 92.4802 cm^3
• 极化性: 35.433926 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