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

• ChemBase编号: 833671
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)c1cccnc1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4O/c1-22(2)18(15-5-7-16(20)8-6-15)19(25)24-12-10-23(11-13-24)17-4-3-9-21-14-17/h3-9,14,18H,10-13H2,1-2H3
• InChIKey: WADPALREUGMJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(3-pyridinyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.053263165
• LogD (pH = 7.4): 1.7390016
• Log P: 1.908261
• 摩尔折射率: 96.6543 cm^3
• 极化性: 36.553753 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.96
• LOG S: -3.37
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4