1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(2-fluorophenoxymethyl)piperidine

• ChemBase编号: 862643
• 分子式: C25H29FN2O3
• 平均质量: 424.5077632
• 单一同位素质量: 424.21622102
• SMILES: c1(nc(c(o1)C)CN1CC(COc2c(F)cccc2)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C25H29FN2O3/c1-3-29-23-12-6-4-10-20(23)25-27-22(18(2)31-25)16-28-14-8-9-19(15-28)17-30-24-13-7-5-11-21(24)26/h4-7,10-13,19H,3,8-9,14-17H2,1-2H3
• InChIKey: BTJZMEPULJCCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.497459
• LogD (pH = 7.4): 4.1966496
• Log P: 4.6585445
• 摩尔折射率: 129.1708 cm^3
• 极化性: 46.31841 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.57
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6