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

• ChemBase编号: 756661
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(onc(c1)C)CN1CCC(c2ncncc2)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C14H18N4O/c1-11-8-13(19-17-11)9-18-6-3-12(4-7-18)14-2-5-15-10-16-14/h2,5,8,10,12H,3-4,6-7,9H2,1H3
• InChIKey: WENRLRRJABUQHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5044911
• LogD (pH = 7.4): 0.23435044
• Log P: 0.80812126
• 摩尔折射率: 73.5637 cm^3
• 极化性: 27.647446 Å^3
• 极化表面积: 55.05 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: 0
• Log P: -0.39
• LOG S: 0.26
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3