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

• ChemBase编号: 721576
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(O)CO)c1c(ccs1)C
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C16H22N2O3S/c1-11-3-8-22-14(11)15-17-13(12(2)21-15)9-18-6-4-16(20,10-19)5-7-18/h3,8,19-20H,4-7,9-10H2,1-2H3
• InChIKey: JKEQZOUEUGIKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5199365
• LogD (pH = 7.4): 0.854533
• Log P: 1.0046332
• 摩尔折射率: 96.8765 cm^3
• 极化性: 33.72494 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 0.97
• LOG S: -1.37
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4