1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 386149
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(CN(C(=O)Cc2cscc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)Cc1ccsc1
• InChI: InChI=1S/C19H24N2O2S/c1-19(2)14-20(18(22)12-15-8-11-24-13-15)9-10-21(19)16-6-4-5-7-17(16)23-3/h4-8,11,13H,9-10,12,14H2,1-3H3
• InChIKey: MIFUJIZVGNWNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(3-thienylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3093274
• LogD (pH = 7.4): 3.3095627
• Log P: 3.3095658
• 摩尔折射率: 98.1558 cm^3
• 极化性: 37.440704 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4