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

• ChemBase编号: 339556
• 分子式: C14H21N3O2S2
• 平均质量: 327.46544
• 单一同位素质量: 327.10751893
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1sccc1
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C14H21N3O2S2/c1-20-8-5-15-13(18)9-12-14(19)16-4-6-17(12)10-11-3-2-7-21-11/h2-3,7,12H,4-6,8-10H2,1H3,(H,15,18)(H,16,19)
• InChIKey: KEPABLWVZLFVRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34956986
• LogD (pH = 7.4): 0.63573307
• Log P: 0.6867707
• 摩尔折射率: 86.6992 cm^3
• 极化性: 33.703186 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6