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

• ChemBase编号: 624572
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C20H22FN3O2S/c1-13-16(12-24-9-4-3-5-17(24)20-22-8-10-27-20)23-19(26-13)14-6-7-15(21)18(11-14)25-2/h6-8,10-11,17H,3-5,9,12H2,1-2H3
• InChIKey: LWUVPOHWNQYWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[2-(4-fluoro-3-methoxyphenyl)-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): 2.7488017
• LogD (pH = 7.4): 3.6280234
• Log P: 3.666123
• 摩尔折射率: 112.7541 cm^3
• 极化性: 39.76076 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: 3.54
• LOG S: -3.94
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4