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

• ChemBase编号: 471014
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-11(2)8-16-19-17(25-21-16)13-6-5-7-22(10-13)18(23)14-9-15(12(3)4)24-20-14/h9,11-13H,5-8,10H2,1-4H3
• InChIKey: QOMBWCDFZFPHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3845658
• LogD (pH = 7.4): 3.3845658
• Log P: 3.3845658
• 摩尔折射率: 95.245 cm^3
• 极化性: 35.138557 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5