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

• ChemBase编号: 773618
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(O)CO)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H26N2O4/c1-15-19(13-24-11-9-22(26,14-25)10-12-24)23-21(28-15)18-7-8-20(27-2)17-6-4-3-5-16(17)18/h3-8,25-26H,9-14H2,1-2H3
• InChIKey: BEMHOAKGUYGFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-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: 13.80769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33784968
• LogD (pH = 7.4): 1.2506312
• Log P: 1.5458692
• 摩尔折射率: 117.8588 cm^3
• 极化性: 43.30367 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.94
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5