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

• ChemBase编号: 447920
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(nc(c(o1)C)CN1CC(O)CCC1)c1c(C)cccc1
• Canonical SMILES: OC1CCCN(C1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H22N2O2/c1-12-6-3-4-8-15(12)17-18-16(13(2)21-17)11-19-9-5-7-14(20)10-19/h3-4,6,8,14,20H,5,7,9-11H2,1-2H3
• InChIKey: RKUGZIVQBXNURF-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-3-ol
• IUPAC传统名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36957294
• LogD (pH = 7.4): 2.042126
• Log P: 2.4512212
• 摩尔折射率: 93.5839 cm^3
• 极化性: 32.577934 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.35
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3