1-(4-methoxyphenyl)-3-methyl-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 611952
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C1(=O)N(CCN(C(=O)Cc2cscc2)C1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Cc1cscc1
• InChI: InChI=1S/C18H20N2O3S/c1-13-18(22)20(15-3-5-16(23-2)6-4-15)9-8-19(13)17(21)11-14-7-10-24-12-14/h3-7,10,12-13H,8-9,11H2,1-2H3
• InChIKey: ASUWEXGLLOEBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-(3-thienylacetyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.325483
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0477648
• LogD (pH = 7.4): 2.0477648
• Log P: 2.0477648
• 摩尔折射率: 92.5529 cm^3
• 极化性: 35.676434 Å^3
• 极化表面积: 49.85 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: 2.2
• LOG S: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4