3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase编号: 711540
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(noc1C)C1CN(Cc2cc(no2)c2ccccc2)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13-19-18(21-23-13)15-8-5-9-22(11-15)12-16-10-17(20-24-16)14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3
• InChIKey: JFSPITDYTOTUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(3-phenylisoxazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92818034
• LogD (pH = 7.4): 2.66101
• Log P: 3.1925077
• 摩尔折射率: 92.0078 cm^3
• 极化性: 35.489353 Å^3
• 极化表面积: 68.19 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: 1.36
• LOG S: -1.72
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4