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

• ChemBase编号: 398741
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCN(CC1)Cc1ccsc1)C
• InChI: InChI=1S/C19H24FN3OS/c1-21(2)18(16-5-3-4-6-17(16)20)19(24)23-10-8-22(9-11-23)13-15-7-12-25-14-15/h3-7,12,14,18H,8-11,13H2,1-2H3
• InChIKey: JOBNWBKBWCXIEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.957486
• LogD (pH = 7.4): 2.6451774
• Log P: 2.7397282
• 摩尔折射率: 100.0311 cm^3
• 极化性: 38.330673 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5