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

• ChemBase编号: 500287
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C24H27FN2O3/c1-17-22(26-24(30-17)19-8-9-21(25)23(14-19)28-2)15-27-12-10-20(11-13-27)29-16-18-6-4-3-5-7-18/h3-9,14,20H,10-13,15-16H2,1-2H3
• InChIKey: WHVXMBJKKHGYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(benzyloxy)-1-{[2-(4-fluoro-3-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): 1.6144735
• LogD (pH = 7.4): 3.330406
• Log P: 3.8330274
• 摩尔折射率: 124.8069 cm^3
• 极化性: 44.483807 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: 3.8
• LOG S: -4.61
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6