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

• ChemBase编号: 855945
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CO)c1c(C)cccc1
• Canonical SMILES: OCC1CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2/c1-13-5-3-4-6-16(13)18-19-17(14(2)22-18)11-20-9-7-15(12-21)8-10-20/h3-6,15,21H,7-12H2,1-2H3
• InChIKey: CBYGYPVXYYKXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21258983
• LogD (pH = 7.4): 1.9347022
• Log P: 2.4544191
• 摩尔折射率: 98.6227 cm^3
• 极化性: 34.42176 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.64
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4