(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 568092
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1([C@H]2[C@@H](CN(Cc3cnc(nc3)c3c(C)cccc3)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H30N4O2/c1-16-4-2-3-5-19(16)22-23-12-17(13-24-22)14-25-9-8-20(21(28)15-25)26-10-6-18(27)7-11-26/h2-5,12-13,18,20-21,27-28H,6-11,14-15H2,1H3/t20-,21-/m1/s1
• InChIKey: PSKXDMRWNHQHHL-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4898431
• LogD (pH = 7.4): -0.37501407
• Log P: 1.5010738
• 摩尔折射率: 121.9898 cm^3
• 极化性: 43.67245 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 0.52
• LOG S: -2.05
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4