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

• ChemBase编号: 558762
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2ccccc2)CCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCCC(C1)OCc1ccccc1)F
• InChI: InChI=1S/C24H27FN2O3/c1-17-23(26-24(30-17)21-13-19(28-2)10-11-22(21)25)15-27-12-6-9-20(14-27)29-16-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-2H3
• InChIKey: IZVWLYQWLFBFBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2734087
• LogD (pH = 7.4): 3.9212856
• Log P: 4.29043
• 摩尔折射率: 124.5861 cm^3
• 极化性: 44.49157 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.6
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6