4-[(5-acetylthiophen-3-yl)methyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 313931
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)CN(Cc2cc(sc2)C(=O)C)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H24N2O2S/c1-14-4-5-17(8-15(14)2)11-22-7-6-21(12-20(22)24)10-18-9-19(16(3)23)25-13-18/h4-5,8-9,13H,6-7,10-12H2,1-3H3
• InChIKey: PNPGVGPDVVQGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetylthiophen-3-yl)methyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(5-acetylthiophen-3-yl)methyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-acetyl-3-thienyl)methyl]-1-(3,4-dimethylbenzyl)piperazin-2-one

理论计算性质

JChem

• 摩尔折射率: 102.3196 cm^3
• 极化性: 38.902042 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.913747
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0083954
• LogD (pH = 7.4): 3.0823264
• Log P: 3.0833552

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.97