N-ethyl-2-(4-{2-[4-(methylsulfanyl)phenyl]acetyl}piperazin-1-yl)acetamide

• ChemBase编号: 440697
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H25N3O2S/c1-3-18-16(21)13-19-8-10-20(11-9-19)17(22)12-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,18,21)
• InChIKey: LPDRWNCDLXENEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{2-[4-(methylsulfanyl)phenyl]acetyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{2-[4-(methylsulfanyl)phenyl]acetyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{[4-(methylthio)phenyl]acetyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.495677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5788821
• LogD (pH = 7.4): 0.97009194
• Log P: 0.97826505
• 摩尔折射率: 95.3423 cm^3
• 极化性: 36.839684 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6