2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 451778
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C18H29N3O3S/c1-5-19-18(22)13-21-8-6-20(7-9-21)12-14-10-16(24-3)17(25-4)11-15(14)23-2/h10-11H,5-9,12-13H2,1-4H3,(H,19,22)
• InChIKey: ZFQHLKSQANNKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-{4-[2,5-dimethoxy-4-(methylthio)benzyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.216076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04746879
• LogD (pH = 7.4): 1.2370213
• Log P: 1.3261615
• 摩尔折射率: 103.8882 cm^3
• 极化性: 40.357475 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8