4-[2-(5-acetylthiophen-3-yl)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 425326
• 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)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H22N2O3S/c1-13-5-4-6-17(7-13)22-10-14(2)21(11-20(22)25)19(24)9-16-8-18(15(3)23)26-12-16/h4-8,12,14H,9-11H2,1-3H3
• InChIKey: WJHXFIXGMASHGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76702
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2567554
• LogD (pH = 7.4): 2.2567554
• Log P: 2.2567554
• 摩尔折射率: 101.2427 cm^3
• 极化性: 38.67282 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: 2.21
• LOG S: -3.79
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4