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

• ChemBase编号: 734178
• 分子式: C22H21F3N2O2
• 平均质量: 402.4095496
• 单一同位素质量: 402.15551258
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(F)cccc2)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)Oc1ccccc1F)c1cccc(c1F)F
• InChI: InChI=1S/C22H21F3N2O2/c1-14-19(26-22(28-14)16-5-4-7-18(24)21(16)25)13-27-11-9-15(10-12-27)29-20-8-3-2-6-17(20)23/h2-8,15H,9-13H2,1H3
• InChIKey: DBDICLVUQWXGEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5494473
• LogD (pH = 7.4): 4.0337095
• Log P: 4.2426543
• 摩尔折射率: 113.6726 cm^3
• 极化性: 39.50816 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: 4.22
• LOG S: -5.47
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5