2-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 674237
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)C(O)CC)CC1)C)N1CCOCC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)O
• InChI: InChI=1S/C18H28N4O3/c1-3-16(23)18(24)22-6-4-14(5-7-22)15-12-17(20-13(2)19-15)21-8-10-25-11-9-21/h12,14,16,23H,3-11H2,1-2H3
• InChIKey: JIPBMSZKYNZHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 1-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.181285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8501582
• LogD (pH = 7.4): 1.2361071
• Log P: 1.2441565
• 摩尔折射率: 96.4724 cm^3
• 极化性: 36.476112 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.08
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4