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

• ChemBase编号: 706240
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCCCC1c1nccs1)OC
• InChI: InChI=1S/C21H25N3O3S/c1-14-17(13-24-10-5-4-6-18(24)21-22-9-11-28-21)23-20(27-14)16-12-15(25-2)7-8-19(16)26-3/h7-9,11-12,18H,4-6,10,13H2,1-3H3
• InChIKey: LMPBFQFMUMKPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.484519
• LogD (pH = 7.4): 3.3309786
• Log P: 3.3657496
• 摩尔折射率: 119.0009 cm^3
• 极化性: 42.607433 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.31
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4