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

• ChemBase编号: 760580
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)O)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCC(CC1)O
• InChI: InChI=1S/C21H24N2O3/c1-14-19(13-23-11-9-15(24)10-12-23)22-21(26-14)18-7-8-20(25-2)17-6-4-3-5-16(17)18/h3-8,15,24H,9-13H2,1-2H3
• InChIKey: OTVVZJPCXYNION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-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): 0.21293105
• LogD (pH = 7.4): 1.891745
• Log P: 2.3122025
• 摩尔折射率: 111.6769 cm^3
• 极化性: 40.8599 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: 2.91
• LOG S: -3.25
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4