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

• ChemBase编号: 673174
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)O)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H26N2O3/c1-12-13(2)18(23-4)6-5-16(12)19-20-17(14(3)24-19)11-21-9-7-15(22)8-10-21/h5-6,15,22H,7-11H2,1-4H3
• InChIKey: ILOAJYFDIXJKTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35933617
• LogD (pH = 7.4): 1.9961933
• Log P: 2.3495686
• 摩尔折射率: 105.3091 cm^3
• 极化性: 36.854424 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.82
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4