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

• ChemBase编号: 563000
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(sc2)C(=O)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H22N2O3S/c1-13-6-14(2)8-17(7-13)22-5-4-21(11-20(22)25)19(24)10-16-9-18(15(3)23)26-12-16/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: DZGFDKLHWGDLTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770395
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3536017
• LogD (pH = 7.4): 2.3536017
• Log P: 2.3536017
• 摩尔折射率: 101.8651 cm^3
• 极化性: 38.597355 Å^3
• 极化表面积: 57.69 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: 2.17
• LOG S: -3.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4