6-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 328635
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(nc(c(o1)C)CN1CC(c2cc(ncn2)O)CCC1)c1c(Cl)cccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-13-18(24-20(27-13)15-6-2-3-7-16(15)21)11-25-8-4-5-14(10-25)17-9-19(26)23-12-22-17/h2-3,6-7,9,12,14H,4-5,8,10-11H2,1H3,(H,22,23,26)
• InChIKey: YMCTYFVBZKPNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.398496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6849154
• LogD (pH = 7.4): 3.3280725
• Log P: 3.6907437
• 摩尔折射率: 115.0364 cm^3
• 极化性: 40.41642 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.43
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4