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

• ChemBase编号: 634117
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(OC(F)F)cccc3)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C18H26F2N2O3/c19-18(20)25-17-4-2-1-3-13(17)11-21-8-7-15(16(24)12-21)22-9-5-14(23)6-10-22/h1-4,14-16,18,23-24H,5-12H2/t15-,16-/m1/s1
• InChIKey: UEZIGAPLDWNVFG-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.339387
• LogD (pH = 7.4): -0.5348104
• Log P: 1.3383006
• 摩尔折射率: 91.3453 cm^3
• 极化性: 35.400024 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.41
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5