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

• ChemBase编号: 456144
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(N2CCC(Cc3cc(no3)c3cc(OC)ccc3)(CC2)O)nc(ccn1)C
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)c1nccc(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-15-6-9-22-20(23-15)25-10-7-21(26,8-11-25)14-18-13-19(24-28-18)16-4-3-5-17(12-16)27-2/h3-6,9,12-13,26H,7-8,10-11,14H2,1-2H3
• InChIKey: KJSTXENRAALDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1360505
• LogD (pH = 7.4): 2.1539147
• Log P: 2.1541476
• 摩尔折射率: 107.3272 cm^3
• 极化性: 41.348583 Å^3
• 极化表面积: 84.51 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: 1
• Log P: 2.5
• LOG S: -4.11
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5