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

• ChemBase编号: 526967
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CO)CC1)C)N1CCOCC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C16H24N4O3/c1-12-17-14(10-15(18-12)19-6-8-23-9-7-19)13-2-4-20(5-3-13)16(22)11-21/h10,13,21H,2-9,11H2,1H3
• InChIKey: LBLIDLVZHGEFKL-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}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 2-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16793522
• LogD (pH = 7.4): 0.21839786
• Log P: 0.22645168
• 摩尔折射率: 87.4545 cm^3
• 极化性: 32.810036 Å^3
• 极化表面积: 78.79 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: -0.85
• LOG S: -2.12
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3