(3R,4R)-1-[(2-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 493815
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(F)cccc3)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccccc1F
• InChI: InChI=1S/C17H25FN2O2/c18-15-4-2-1-3-13(15)11-19-8-7-16(17(22)12-19)20-9-5-14(21)6-10-20/h1-4,14,16-17,21-22H,5-12H2/t16-,17-/m1/s1
• InChIKey: PQMJGKPIOFFRPF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(2-fluorobenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.134661
• LogD (pH = 7.4): -1.1588273
• Log P: 0.71191555
• 摩尔折射率: 85.0896 cm^3
• 极化性: 33.07608 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 0.69
• LOG S: -0.88
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3