1-methyl-6-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 820044
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCN(CC1)CCSC)C
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C17H25N3S/c1-18-6-5-16-4-3-15(13-17(16)18)14-20-9-7-19(8-10-20)11-12-21-2/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: IYWKYGCWSCFXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1-methyl-6-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)indole
• 别名: 1-methyl-6-({4-[2-(methylthio)ethyl]piperazin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.11696094
• LogD (pH = 7.4): 1.8860868
• Log P: 2.8765693
• 摩尔折射率: 93.7599 cm^3
• 极化性: 37.49171 Å^3
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.21
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 5