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

• ChemBase编号: 816734
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(O)CO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H28N2O4/c1-13-10-18(25-4)14(2)9-16(13)19-21-17(15(3)26-19)11-22-7-5-20(24,12-23)6-8-22/h9-10,23-24H,5-8,11-12H2,1-4H3
• InChIKey: VGDWKBLIPKLJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-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): -0.19608173
• LogD (pH = 7.4): 1.3380253
• Log P: 1.5832353
• 摩尔折射率: 111.491 cm^3
• 极化性: 39.319344 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: 1.99
• LOG S: -2.52
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5