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

• ChemBase编号: 430885
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)Cc2cscc2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1ccsc1
• InChI: InChI=1S/C18H22N2O2S/c1-14-12-19(16-5-3-4-6-17(16)22-2)8-9-20(14)18(21)11-15-7-10-23-13-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3
• InChIKey: YGJZFXHDZUZVGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0286293
• LogD (pH = 7.4): 3.0289845
• Log P: 3.028989
• 摩尔折射率: 93.5176 cm^3
• 极化性: 35.601162 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: 2.83
• LOG S: -4.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4