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

• ChemBase编号: 488733
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(nc(c(o1)C)CN1CCCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCCCC1
• InChI: InChI=1S/C17H21FN2O2/c1-12-16(11-20-8-4-3-5-9-20)19-17(22-12)14-7-6-13(21-2)10-15(14)18/h6-7,10H,3-5,8-9,11H2,1-2H3
• InChIKey: FEHWDYYUWOMYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 1-{[2-(2-fluoro-4-methoxyphenyl)-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): 0.6480966
• LogD (pH = 7.4): 2.3943417
• Log P: 2.9977343
• 摩尔折射率: 93.8608 cm^3
• 极化性: 32.370953 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: 3.2
• LOG S: -3.15
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4