1-(4-methoxyphenyl)-5-methyl-4-[3-(thiophen-2-yl)propanoyl]piperazin-2-one

• ChemBase编号: 449538
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CN(C(=O)CCc2sccc2)C(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C19H22N2O3S/c1-14-12-21(15-5-7-16(24-2)8-6-15)19(23)13-20(14)18(22)10-9-17-4-3-11-25-17/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: RDUAURLUCFBSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-methyl-4-[3-(thiophen-2-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-5-methyl-4-[3-(thiophen-2-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-5-methyl-4-[3-(2-thienyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296866
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4725838
• LogD (pH = 7.4): 2.4725838
• Log P: 2.4725838
• 摩尔折射率: 97.0169 cm^3
• 极化性: 37.514893 Å^3
• 极化表面积: 49.85 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: 2.66
• LOG S: -4.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5