1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 718756
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCN(CC1)CCn1ncnc1)OC
• InChI: InChI=1S/C18H27N5O2S/c1-24-16-11-18(26-3)17(25-2)10-15(16)12-22-6-4-21(5-7-22)8-9-23-14-19-13-20-23/h10-11,13-14H,4-9,12H2,1-3H3
• InChIKey: BNDJQQZPVWSOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3792778
• LogD (pH = 7.4): 1.2604891
• Log P: 1.6176981
• 摩尔折射率: 118.5026 cm^3
• 极化性: 40.90835 Å^3
• 极化表面积: 55.65 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: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.41
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 8