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

• ChemBase编号: 464651
• 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)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-12-10-17(24-4)13(2)9-15(12)18-22-16(14(3)25-18)11-23-7-5-19(20,21)6-8-23/h9-10H,5-8,11H2,1-4H3
• InChIKey: ULGRJLWBIIDASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4,4-difluoro-1-{[2-(4-methoxy-2,5-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): 2.54013
• LogD (pH = 7.4): 3.9396768
• Log P: 4.101233
• 摩尔折射率: 103.1874 cm^3
• 极化性: 35.651596 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