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

• ChemBase编号: 849567
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(CC1)(F)F
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)(F)F)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H22F2N2O2/c1-16-20(15-26-12-10-22(23,24)11-13-26)25-21(27-16)17-6-5-9-19(14-17)28-18-7-3-2-4-8-18/h2-9,14H,10-13,15H2,1H3
• InChIKey: IPLZIZXYVNKJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4,4-difluoro-1-{[5-methyl-2-(3-phenoxyphenyl)-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): 3.1982005
• LogD (pH = 7.4): 4.579311
• Log P: 4.7323484
• 摩尔折射率: 112.8826 cm^3
• 极化性: 39.903816 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.77
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5