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

• ChemBase编号: 493204
• 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)CN1CC(O)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCCC(C1)O
• InChI: InChI=1S/C21H24N2O3/c1-14-19(13-23-11-5-6-15(24)12-23)22-21(26-14)18-9-10-20(25-2)17-8-4-3-7-16(17)18/h3-4,7-10,15,24H,5-6,11-13H2,1-2H3
• InChIKey: WQGQCWCOCVIRDR-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-3-ol
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5803959
• LogD (pH = 7.4): 2.2880437
• Log P: 2.7696054
• 摩尔折射率: 111.4561 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: 3.36
• LOG S: -3.63
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4