3-chloro-4-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 463812
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nc(ncc1C)C)N1CCN(Cc2c(cc(cc2)O)Cl)CC1
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C17H21ClN4O/c1-12-10-19-13(2)20-17(12)22-7-5-21(6-8-22)11-14-3-4-15(23)9-16(14)18/h3-4,9-10,23H,5-8,11H2,1-2H3
• InChIKey: OJJKWGRGSKRNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 3-chloro-4-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol
• 别名: 3-chloro-4-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.759588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0870283
• LogD (pH = 7.4): 3.6326706
• Log P: 3.7212293
• 摩尔折射率: 94.5784 cm^3
• 极化性: 35.280933 Å^3
• 极化表面积: 52.49 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: 2.94
• LOG S: -2.55
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3