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

• ChemBase编号: 468330
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C20H21ClN4O2/c1-13-18(24-20(27-13)14-4-2-6-16(21)8-14)11-25-7-3-5-15(10-25)17-9-19(26)23-12-22-17/h2,4,6,8-9,12,15H,3,5,7,10-11H2,1H3,(H,22,23,26)
• InChIKey: CADCYHBOCDZKJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.398517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6653417
• LogD (pH = 7.4): 3.3163958
• Log P: 3.6907437
• 摩尔折射率: 115.0364 cm^3
• 极化性: 40.398888 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: 2.31
• LOG S: -2.97
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4