3-hydroxy-1,6-dimethyl-2-(piperidin-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 227055
• 分子式: C13H20N2O2
• 平均质量: 236.3101
• 单一同位素质量: 236.15247789
• SMILES: c1(n(c(cc(=O)c1O)C)C)CN1CCCCC1
• Canonical SMILES: Oc1c(=O)cc(n(c1CN1CCCCC1)C)C
• InChI: InChI=1S/C13H20N2O2/c1-10-8-12(16)13(17)11(14(10)2)9-15-6-4-3-5-7-15/h8,17H,3-7,9H2,1-2H3
• InChIKey: RLHTUBQCMAHXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1,6-dimethyl-2-(piperidin-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-hydroxy-1,6-dimethyl-2-(piperidin-1-ylmethyl)pyridin-4-one

登记号

• PubChem SID: 164282965
• PubChem CID: 24881323

理论计算性质

• Acid pKa: 11.709788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82117504
• LogD (pH = 7.4): 0.8736532
• Log P: 1.3263234
• 摩尔折射率: 71.9292 cm^3
• 极化性: 26.08767 Å^3
• 极化表面积: 43.78 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