6-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-4,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 209741
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c12c(c(CN3C(CC)CCCC3)c(cc2oc(=O)cc1C)C)O
• Canonical SMILES: CCC1CCCCN1Cc1c(C)cc2c(c1O)c(C)cc(=O)o2
• InChI: InChI=1S/C19H25NO3/c1-4-14-7-5-6-8-20(14)11-15-12(2)9-16-18(19(15)22)13(3)10-17(21)23-16/h9-10,14,22H,4-8,11H2,1-3H3
• InChIKey: UEKOTCLFHBXMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-4,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 6-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-4,7-dimethylchromen-2-one

登记号

• PubChem SID: 164265651
• PubChem CID: 6216769

理论计算性质

• Acid pKa: 6.1844087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.899082
• LogD (pH = 7.4): 2.6240547
• Log P: 2.6422198
• 摩尔折射率: 92.4802 cm^3
• 极化性: 35.43421 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