1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 453199
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C(=O)c1cnccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C18H19N3O3/c1-13-4-5-15(20-11-13)18(24)6-9-21(10-7-18)17(23)16(22)14-3-2-8-19-12-14/h2-5,8,11-12,24H,6-7,9-10H2,1H3
• InChIKey: ITWNVUWYNAJUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 13.397556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43914145
• LogD (pH = 7.4): 0.55934894
• Log P: 0.5611253
• 摩尔折射率: 88.4532 cm^3
• 极化性: 33.94149 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.54
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3