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

• ChemBase编号: 739621
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N2O2/c1-14-19(13-22-10-8-18(23)9-11-22)21-20(24-14)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,18,23H,8-11,13H2,1H3
• InChIKey: FFAKRKANOHKLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• 别名: 1-{[5-methyl-2-(2-naphthyl)-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): 0.49754184
• LogD (pH = 7.4): 2.1267776
• Log P: 2.4698737
• 摩尔折射率: 105.2137 cm^3
• 极化性: 38.365913 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: 2.74
• LOG S: -2.88
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3