1-(5,6-dimethylpyrimidin-4-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 568500
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c(ncn1)C)C)N1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: Cc1ncnc(c1C)N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-16(2)22-14-23-20(15)25-10-8-21(26,9-11-25)13-18-12-19(24-27-18)17-6-4-3-5-7-17/h3-7,12,14,26H,8-11,13H2,1-2H3
• InChIKey: VQCROEXVKFEBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyrimidin-4-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-(5,6-dimethylpyrimidin-4-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(5,6-dimethylpyrimidin-4-yl)-4-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.292059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2664607
• LogD (pH = 7.4): 2.7299669
• Log P: 2.7409117
• 摩尔折射率: 106.2727 cm^3
• 极化性: 40.59147 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.58
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4