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

• ChemBase编号: 736782
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(F)F)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-12-13(2)17(24-4)6-5-15(12)18-22-16(14(3)25-18)11-23-9-7-19(20,21)8-10-23/h5-6H,7-11H2,1-4H3
• InChIKey: GTZIUJGCLCBIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4,4-difluoro-1-{[2-(4-methoxy-2,3-dimethylphenyl)-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): 2.539587
• LogD (pH = 7.4): 3.9395015
• Log P: 4.101233
• 摩尔折射率: 103.1874 cm^3
• 极化性: 35.651783 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: 3.26
• LOG S: -3.53
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4