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

• ChemBase编号: 560469
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(F)F)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-11-15(10-22-7-5-17(19,20)6-8-22)21-16(24-11)13-4-3-12(23-2)9-14(13)18/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: COOJUWQYWPDFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4,4-difluoro-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): 1.7650075
• LogD (pH = 7.4): 3.0877626
• Log P: 3.217092
• 摩尔折射率: 93.3214 cm^3
• 极化性: 31.90025 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: 2.02
• LOG S: -2.4
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4