2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 641715
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(N1CCC(CC1)(c1ncccc1)O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCC(CC1)(O)c1ccccn1)N(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-23(2)18(15-6-5-7-16(21)14-15)19(25)24-12-9-20(26,10-13-24)17-8-3-4-11-22-17/h3-8,11,14,18,26H,9-10,12-13H2,1-2H3
• InChIKey: WIBGUPGVXHVBIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(dimethylamino)(3-fluorophenyl)acetyl]-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016629867
• LogD (pH = 7.4): 1.3888378
• Log P: 1.5221729
• 摩尔折射率: 97.9602 cm^3
• 极化性: 37.875156 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4