1-methyl-4-({5-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 834512
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1nc(cs1)C(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1scc(n1)C(C)C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)12-9-21-15(16-12)14-17-13(18-20-14)8-11-4-6-19(3)7-5-11/h9-11H,4-8H2,1-3H3
• InChIKey: DNFBZCJREAOBBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17062587
• LogD (pH = 7.4): 1.8809159
• Log P: 3.3375964
• 摩尔折射率: 105.6682 cm^3
• 极化性: 31.93088 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.28
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4