(3R,4R)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 795002
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)c1ccc(cc1)F
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O2/c21-16-1-3-17(4-2-16)25-13-15(11-22-25)12-23-8-7-19(20(27)14-23)24-9-5-18(26)6-10-24/h1-4,11,13,18-20,26-27H,5-10,12,14H2/t19-,20-/m1/s1
• InChIKey: HWULCJLVGDVNLV-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1032872
• LogD (pH = 7.4): -1.0732781
• Log P: 0.7977341
• 摩尔折射率: 103.4513 cm^3
• 极化性: 40.149796 Å^3
• 极化表面积: 64.76 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: 0.94
• LOG S: -2.45
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4