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

• ChemBase编号: 639526
• 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)CN1CC(F)(F)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCCC(C1)(F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-12-13(2)17(24-4)7-6-15(12)18-22-16(14(3)25-18)10-23-9-5-8-19(20,21)11-23/h6-7H,5,8-11H2,1-4H3
• InChIKey: XXMWYBYBGWDFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-difluoro-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3,3-difluoro-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3,3-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): 3.8288193
• LogD (pH = 7.4): 3.9081366
• Log P: 3.9092476
• 摩尔折射率: 103.9042 cm^3
• 极化性: 35.652035 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: 3.29
• LOG S: -3.56
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4