2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)cyclohexan-1-one

• ChemBase编号: 191890
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: C1(C(C(C(C(=O)C1)C(=O)C)c1cnccc1)C(=O)C)(O)C
• Canonical SMILES: CC(=O)C1C(=O)CC(C(C1c1cccnc1)C(=O)C)(C)O
• InChI: InChI=1S/C16H19NO4/c1-9(18)13-12(20)7-16(3,21)15(10(2)19)14(13)11-5-4-6-17-8-11/h4-6,8,13-15,21H,7H2,1-3H3
• InChIKey: ZJZDWFLRWJXMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)cyclohexan-1-one
• IUPAC传统名: 2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)cyclohexan-1-one

登记号

• PubChem SID: 164247800
• PubChem CID: 2988876

理论计算性质

• Acid pKa: 11.497483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42830235
• LogD (pH = 7.4): 0.5124409
• Log P: 0.5136924
• 摩尔折射率: 76.3676 cm^3
• 极化性: 29.823856 Å^3
• 极化表面积: 84.33 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