6-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 553694
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c24-18-10-15(20-12-21-18)14-7-4-8-23(11-14)19(25)16-9-17(26-22-16)13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14H,4,7-8,11H2,(H,20,21,24)
• InChIKey: YNYBMPSQYXBQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5132194
• LogD (pH = 7.4): 2.5132017
• Log P: 2.5132222
• 摩尔折射率: 96.2059 cm^3
• 极化性: 37.002598 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.57
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3