1-[(5-ethylpyridin-2-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 757281
• 分子式: C15H25N3S
• 平均质量: 279.4441
• 单一同位素质量: 279.17691882
• SMILES: N1(Cc2ncc(cc2)CC)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C15H25N3S/c1-3-14-4-5-15(16-12-14)13-18-8-6-17(7-9-18)10-11-19-2/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: BWCYQSZVDRRHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17249392
• LogD (pH = 7.4): 1.6244105
• Log P: 2.3759208
• 摩尔折射率: 84.7398 cm^3
• 极化性: 33.172283 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 1.28
• LOG S: -0.02
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6