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

• ChemBase编号: 562829
• 分子式: C17H26FN3O3S
• 平均质量: 371.4700432
• 单一同位素质量: 371.16789093
• SMILES: C(=O)(N1CCN(CCS(=O)(=O)C)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CCS(=O)(=O)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H26FN3O3S/c1-19(2)16(14-4-6-15(18)7-5-14)17(22)21-10-8-20(9-11-21)12-13-25(3,23)24/h4-7,16H,8-13H2,1-3H3
• InChIKey: YUJQPBJSTZSFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methanesulfonylethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methanesulfonylethyl)piperazin-1-yl]ethanone
• 别名: (1-(4-fluorophenyl)-2-{4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.561678
• LogD (pH = 7.4): -0.095004156
• Log P: -0.08549426
• 摩尔折射率: 96.3801 cm^3
• 极化性: 37.9895 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.63
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6