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

• ChemBase编号: 418429
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C21H25N3O2S/c1-14-12-16(7-8-19(14)25-3)20-23-17(15(2)26-20)13-24-10-5-4-6-18(24)21-22-9-11-27-21/h7-9,11-12,18H,4-6,10,13H2,1-3H3
• InChIKey: RAXLAMZOOWDFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[2-(4-methoxy-3-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0805092
• LogD (pH = 7.4): 3.9948506
• Log P: 4.0368423
• 摩尔折射率: 117.5789 cm^3
• 极化性: 41.83951 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.27
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4