2-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 683776
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(noc(c1)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C14H16N4O3/c1-10-9-12(17-21-10)13(19)18-7-3-11(4-8-18)20-14-15-5-2-6-16-14/h2,5-6,9,11H,3-4,7-8H2,1H3
• InChIKey: RAKICAJLHZRTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC传统名: 2-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}pyrimidine
• 别名: 2-({1-[(5-methylisoxazol-3-yl)carbonyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6286719
• LogD (pH = 7.4): 0.628682
• Log P: 0.62868214
• 摩尔折射率: 75.744 cm^3
• 极化性: 27.983507 Å^3
• 极化表面积: 81.35 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: 0
• Log P: -0.75
• LOG S: -1.97
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3