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

• ChemBase编号: 698584
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(O)CO)c1c(C)cccc1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H24N2O3/c1-13-5-3-4-6-15(13)17-19-16(14(2)23-17)11-20-9-7-18(22,12-21)8-10-20/h3-6,21-22H,7-12H2,1-2H3
• InChIKey: URLDWYBQGDTXHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55428755
• LogD (pH = 7.4): 0.9811758
• Log P: 1.2274851
• 摩尔折射率: 99.9866 cm^3
• 极化性: 35.034996 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.36
• LOG S: -1.66
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4