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

• ChemBase编号: 860649
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C15H20N4O2S/c1-9(2)13-17-14(21-18-13)11-5-4-6-19(7-11)15(20)12-8-22-10(3)16-12/h8-9,11H,4-7H2,1-3H3
• InChIKey: LUSFIMLTIFWQEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4913914
• LogD (pH = 7.4): 2.4913943
• Log P: 2.4913943
• 摩尔折射率: 84.7317 cm^3
• 极化性: 31.43421 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.7
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3