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

• ChemBase编号: 632603
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)sc(nc1C)C(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H24N4OS/c1-10(2)16-17-11(3)14(22-16)15-18-13(19-21-15)9-12-5-7-20(4)8-6-12/h10,12H,5-9H2,1-4H3
• InChIKey: IUYZBLNXWPJXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-{[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(2-isopropyl-4-methyl-1,3-thiazol-5-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): -0.11691382
• LogD (pH = 7.4): 1.5919518
• Log P: 3.0533412
• 摩尔折射率: 99.9276 cm^3
• 极化性: 34.3387 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: 3.05
• LOG S: -3.13
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4