5-methyl-1-(4-methylphenyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]piperazin-2-one

• ChemBase编号: 757463
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)CN(C(=O)CSc2ncccc2)C(C1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H21N3O2S/c1-14-6-8-16(9-7-14)22-11-15(2)21(12-18(22)23)19(24)13-25-17-5-3-4-10-20-17/h3-10,15H,11-13H2,1-2H3
• InChIKey: VHBOAXCAHXGQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[(2-pyridinylthio)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.293235
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3172824
• LogD (pH = 7.4): 2.3200939
• Log P: 2.3201296
• 摩尔折射率: 99.7901 cm^3
• 极化性: 38.416374 Å^3
• 极化表面积: 53.51 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: 2.71
• LOG S: -4.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4