3-butyl-1-methyl-4-[2-(pyridin-2-ylsulfanyl)acetyl]piperazin-2-one

• ChemBase编号: 404909
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CSc1ncccc1
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)CSc1ccccn1
• InChI: InChI=1S/C16H23N3O2S/c1-3-4-7-13-16(21)18(2)10-11-19(13)15(20)12-22-14-8-5-6-9-17-14/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3
• InChIKey: ULZXTGHYADVOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[2-(pyridin-2-ylsulfanyl)acetyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[2-(pyridin-2-ylsulfanyl)acetyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(2-pyridinylthio)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.651176
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7097516
• LogD (pH = 7.4): 1.7125629
• Log P: 1.7125988
• 摩尔折射率: 88.7724 cm^3
• 极化性: 34.44389 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.29
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6