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

• ChemBase编号: 531998
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(noc1C)C1CN(Cc2nc(oc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13-19-17(21-24-13)15-8-5-9-22(10-15)11-16-12-23-18(20-16)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3
• InChIKey: XEOUDCFTOBDUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4201616
• LogD (pH = 7.4): 2.8461525
• Log P: 3.0201998
• 摩尔折射率: 101.2129 cm^3
• 极化性: 34.815804 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: 2.04
• LOG S: -2.3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4