1-(4-{3-[({[3-(methylsulfanyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 533502
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2cc(SC)ccc2)cccn1
• Canonical SMILES: CSc1cccc(c1)CNCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4OS/c1-16(25)23-9-11-24(12-10-23)20-18(6-4-8-22-20)15-21-14-17-5-3-7-19(13-17)26-2/h3-8,13,21H,9-12,14-15H2,1-2H3
• InChIKey: PPEBCENZKHVDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[({[3-(methylsulfanyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[({[3-(methylsulfanyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[3-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28400102
• LogD (pH = 7.4): 1.466805
• Log P: 2.4431279
• 摩尔折射率: 109.584 cm^3
• 极化性: 41.782738 Å^3
• 极化表面积: 48.47 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: 0.26
• LOG S: -2.94
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5