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

• ChemBase编号: 837622
• 分子式: C24H27FN2O3S
• 平均质量: 442.5461832
• 单一同位素质量: 442.17264195
• SMILES: c1(nc(c(o1)C)CN1CCC(Sc2ccc(F)cc2)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(c(o1)C)CN1CCC(CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN2O3S/c1-16-21(26-24(30-16)20-5-4-6-22(28-2)23(20)29-3)15-27-13-11-19(12-14-27)31-18-9-7-17(25)8-10-18/h4-10,19H,11-15H2,1-3H3
• InChIKey: AUBRUEDWOOZVDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.036242
• LogD (pH = 7.4): 3.7423613
• Log P: 4.2202406
• 摩尔折射率: 132.5603 cm^3
• 极化性: 47.524616 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.02
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5