1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol

• ChemBase编号: 357477
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(N2CCC(CC2)(c2ccccc2)O)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-16-14-19(24-20(23-16)17-6-5-11-22-15-17)25-12-9-21(26,10-13-25)18-7-3-2-4-8-18/h2-8,11,14-15,26H,9-10,12-13H2,1H3
• InChIKey: JQXGYRKVUOMIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol
• 别名: 1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6003902
• LogD (pH = 7.4): 3.0557187
• Log P: 3.0661504
• 摩尔折射率: 113.5366 cm^3
• 极化性: 39.51878 Å^3
• 极化表面积: 62.14 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: 2.78
• LOG S: -4.1
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3