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

• ChemBase编号: 534500
• 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)CCc2cscc2)C(C1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(C)N(CC1=O)C(=O)CCc1ccsc1
• InChI: InChI=1S/C19H22N2O3S/c1-14-11-21(16-5-3-4-6-17(16)24-2)19(23)12-20(14)18(22)8-7-15-9-10-25-13-15/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
• InChIKey: QFYVHKYUWVUPFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244806
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3401444
• LogD (pH = 7.4): 2.3401444
• Log P: 2.3401444
• 摩尔折射率: 97.0788 cm^3
• 极化性: 37.515644 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: 3.08
• LOG S: -4.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5