(3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 836363
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: N1([C@H]2[C@@H](CN(Cc3cc(cc(c3)F)F)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H24F2N2O2/c18-13-7-12(8-14(19)9-13)10-20-4-3-16(17(23)11-20)21-5-1-15(22)2-6-21/h7-9,15-17,22-23H,1-6,10-11H2/t16-,17-/m1/s1
• InChIKey: GGRCSKBGLOFGRH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3,5-difluorobenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7198102
• LogD (pH = 7.4): -1.0164545
• Log P: 0.8546175
• 摩尔折射率: 85.306 cm^3
• 极化性: 32.78693 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: 0.83
• LOG S: -1.38
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3