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

• ChemBase编号: 451027
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)O)c1c(C)cccc1
• Canonical SMILES: OC1CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H22N2O2/c1-12-5-3-4-6-15(12)17-18-16(13(2)21-17)11-19-9-7-14(20)8-10-19/h3-6,14,20H,7-11H2,1-2H3
• InChIKey: DCGHQCGACXYXBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0015818735
• LogD (pH = 7.4): 1.6392794
• Log P: 1.9938184
• 摩尔折射率: 93.8047 cm^3
• 极化性: 32.577934 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.96
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3