1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 536031
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)COCCOC)CC1)O
• Canonical SMILES: COCCOCC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H23N3O4/c1-11-16-13(9-14(19)17-11)12-3-5-18(6-4-12)15(20)10-22-8-7-21-2/h9,12H,3-8,10H2,1-2H3,(H,16,17,19)
• InChIKey: VYDXHZQGEOECPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
• 别名: 6-{1-[(2-methoxyethoxy)acetyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4909899
• LogD (pH = 7.4): 0.490991
• Log P: 0.49100175
• 摩尔折射率: 81.727 cm^3
• 极化性: 31.257572 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.91
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6