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

• ChemBase编号: 445223
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-16-21(15-24-12-6-8-18(25)14-24)23-22(26-16)17-7-5-11-20(13-17)27-19-9-3-2-4-10-19/h2-5,7,9-11,13,18,25H,6,8,12,14-15H2,1H3
• InChIKey: OTVSVUFBPVGBJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3880571
• LogD (pH = 7.4): 3.0488746
• Log P: 3.4380872
• 摩尔折射率: 114.7835 cm^3
• 极化性: 41.144917 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.44
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5