2-methyl-6-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 537350
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cc(c3ncccc3)ccc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-16-24-21(14-22(27)25-16)18-8-11-26(12-9-18)15-17-5-4-6-19(13-17)20-7-2-3-10-23-20/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,24,25,27)
• InChIKey: UUTNKEUYBZFNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[3-(2-pyridinyl)benzyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.696975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9493554
• LogD (pH = 7.4): 2.7114182
• Log P: 4.0627017
• 摩尔折射率: 107.1788 cm^3
• 极化性: 42.359863 Å^3
• 极化表面积: 62.14 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: 1.19
• LOG S: -1.84
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4