3-({4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl}methyl)piperidin-3-ol

• ChemBase编号: 484111
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(N2CCN(CC3(O)CNCCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C21H29N5O2/c1-16-13-19(24-20(23-16)17-5-2-3-6-18(17)27)26-11-9-25(10-12-26)15-21(28)7-4-8-22-14-21/h2-3,5-6,13,22,27-28H,4,7-12,14-15H2,1H3
• InChIKey: UYCJQNMWFBODMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-({4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl}methyl)piperidin-3-ol
• 别名: 3-({4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.428465
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2571442
• LogD (pH = 7.4): 0.37661365
• Log P: 0.6607904
• 摩尔折射率: 121.6155 cm^3
• 极化性: 42.950733 Å^3
• 极化表面积: 84.75 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: 6
• 质子供体: 3
• Log P: 2.31
• LOG S: -2.38
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 4