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

• ChemBase编号: 573909
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)F)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(CC1)F
• InChI: InChI=1S/C19H25FN2O2/c1-12-13(2)18(23-4)6-5-16(12)19-21-17(14(3)24-19)11-22-9-7-15(20)8-10-22/h5-6,15H,7-11H2,1-4H3
• InChIKey: GYWSRDJPOQZFJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1816266
• LogD (pH = 7.4): 2.845852
• Log P: 3.2406604
• 摩尔折射率: 103.617 cm^3
• 极化性: 35.91833 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.8
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4