2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 607254
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)c1ncc[nH]1)C
• InChI: InChI=1S/C18H23FN4O/c1-22(2)16(14-5-3-4-6-15(14)19)18(24)23-11-7-13(8-12-23)17-20-9-10-21-17/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: QOUJGOIAAUBGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(2-fluorophenyl)-2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02135042
• LogD (pH = 7.4): 1.5827519
• Log P: 1.6619905
• 摩尔折射率: 91.4543 cm^3
• 极化性: 34.97345 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4