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

• ChemBase编号: 851953
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(onc(c1)C)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C14H18N4O2/c1-11-9-13(20-17-11)10-18-7-3-12(4-8-18)19-14-15-5-2-6-16-14/h2,5-6,9,12H,3-4,7-8,10H2,1H3
• InChIKey: LNYMCKVXBAXBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[(3-methylisoxazol-5-yl)methyl]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): -1.0710566
• LogD (pH = 7.4): 0.47925618
• Log P: 0.73804617
• 摩尔折射率: 75.1062 cm^3
• 极化性: 28.430597 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.68
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4