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

• ChemBase编号: 640129
• 分子式: C22H21F3N2OS
• 平均质量: 418.4751496
• 单一同位素质量: 418.13266896
• SMILES: c1(nc(c(o1)C)CN1CCC(Sc2ccc(F)cc2)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C22H21F3N2OS/c1-14-20(26-22(28-14)18-3-2-4-19(24)21(18)25)13-27-11-9-17(10-12-27)29-16-7-5-15(23)6-8-16/h2-8,17H,9-13H2,1H3
• InChIKey: YRLIJACEDGQAJQ-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-[(4-fluorophenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(4-fluorophenyl)sulfanyl]piperidine
• 别名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(4-fluorophenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6876435
• LogD (pH = 7.4): 4.3779936
• Log P: 4.8209867
• 摩尔折射率: 120.0667 cm^3
• 极化性: 41.84245 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.99
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5