3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 565264
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-13(2)17-11-16(22-26-17)20(25)24-10-6-9-15(12-24)19-21-18(23-27-19)14-7-4-3-5-8-14/h3-5,7-8,11,13,15H,6,9-10,12H2,1-2H3
• InChIKey: OKFPKNOJHYVABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8507655
• LogD (pH = 7.4): 3.8507655
• Log P: 3.8507655
• 摩尔折射率: 112.2552 cm^3
• 极化性: 38.082283 Å^3
• 极化表面积: 85.26 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: 2.24
• LOG S: -3.79
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4