2-fluoro-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 582390
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)C(c1ccccc1)F
• Canonical SMILES: FC(C(=O)N1CCC(CC1)N1CCC(CC1)O)c1ccccc1
• InChI: InChI=1S/C18H25FN2O2/c19-17(14-4-2-1-3-5-14)18(23)21-10-6-15(7-11-21)20-12-8-16(22)9-13-20/h1-5,15-17,22H,6-13H2
• InChIKey: HYFKBDUQJANZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-fluoro-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-phenylethanone
• 别名: 1'-[fluoro(phenyl)acetyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4618156
• LogD (pH = 7.4): -0.9018614
• Log P: 0.7722027
• 摩尔折射率: 87.8027 cm^3
• 极化性: 34.012436 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3