4-(5-methylpyridin-2-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 733100
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)Cc1ccc(Oc2ncccn2)cc1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H24N4O2/c1-17-3-8-20(25-15-17)22(27)9-13-26(14-10-22)16-18-4-6-19(7-5-18)28-21-23-11-2-12-24-21/h2-8,11-12,15,27H,9-10,13-14,16H2,1H3
• InChIKey: HYNLBLRIOLGLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[4-(pyrimidin-2-yloxy)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30220413
• LogD (pH = 7.4): 2.0786028
• Log P: 2.8181062
• 摩尔折射率: 108.1906 cm^3
• 极化性: 41.79249 Å^3
• 极化表面积: 71.37 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: 0.91
• LOG S: -1.71
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5