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

• ChemBase编号: 435776
• 分子式: C17H20F2N2OS
• 平均质量: 338.4153064
• 单一同位素质量: 338.12644071
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(CC1)(F)F
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C17H20F2N2OS/c1-12-15(11-21-9-7-17(18,19)8-10-21)20-16(22-12)13-3-5-14(23-2)6-4-13/h3-6H,7-11H2,1-2H3
• InChIKey: AGYNQXLUMLJYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• IUPAC传统名: 4,4-difluoro-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• 别名: 4,4-difluoro-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.309544
• LogD (pH = 7.4): 3.7020435
• Log P: 3.8602786
• 摩尔折射率: 99.4007 cm^3
• 极化性: 34.47646 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.24
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4