N-[2-(methylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 379778
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cnccc1
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C15H22N4O2S/c1-22-8-6-17-14(20)9-13-15(21)18-5-7-19(13)11-12-3-2-4-16-10-12/h2-4,10,13H,5-9,11H2,1H3,(H,17,20)(H,18,21)
• InChIKey: JPKIPFAQKUNVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(methylthio)ethyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.964152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0321426
• LogD (pH = 7.4): -0.45924363
• Log P: -0.4437831
• 摩尔折射率: 87.6524 cm^3
• 极化性: 34.130432 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -0.71
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6