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

• ChemBase编号: 532861
• 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)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N2O2/c1-14-19(13-22-10-4-7-18(23)12-22)21-20(24-14)17-9-8-15-5-2-3-6-16(15)11-17/h2-3,5-6,8-9,11,18,23H,4,7,10,12-13H2,1H3
• InChIKey: GTWQCCTXZOQICE-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-3-ol
• IUPAC传统名: 1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 1-{[5-methyl-2-(2-naphthyl)-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): 0.8656617
• LogD (pH = 7.4): 2.530854
• Log P: 2.9272766
• 摩尔折射率: 104.9929 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: 3.19
• LOG S: -3.27
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3