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

• ChemBase编号: 732153
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(Oc3ncccn3)cc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C21H28N4O3/c26-17-6-12-25(13-7-17)19-8-11-24(15-20(19)27)14-16-2-4-18(5-3-16)28-21-22-9-1-10-23-21/h1-5,9-10,17,19-20,26-27H,6-8,11-15H2/t19-,20-/m1/s1
• InChIKey: HMXFHWJUWSFDOS-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.353792
• LogD (pH = 7.4): -1.139946
• Log P: 0.8247765
• 摩尔折射率: 107.7243 cm^3
• 极化性: 41.96321 Å^3
• 极化表面积: 81.95 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: 7
• 质子供体: 2
• Log P: 0.19
• LOG S: -1.49
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5