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

• ChemBase编号: 786233
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN1CC(CO)(CO)CCC1)c1c(C)cccc1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H26N2O3/c1-14-6-3-4-7-16(14)18-20-17(15(2)24-18)10-21-9-5-8-19(11-21,12-22)13-23/h3-4,6-7,22-23H,5,8-13H2,1-2H3
• InChIKey: DOTVCJHFXLXDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl]methanol
• 别名: (1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-3,3-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 14.700164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1844597
• LogD (pH = 7.4): 1.4080498
• Log P: 1.7075564
• 摩尔折射率: 104.6415 cm^3
• 极化性: 36.87666 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.08
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5