N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 834236
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CSc2ccccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CSc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-22-10-12-23(13-11-22)19-16(6-5-9-20-19)14-21-18(24)15-25-17-7-3-2-4-8-17/h2-9H,10-15H2,1H3,(H,21,24)
• InChIKey: CCNMPYBYAISBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.274658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2457855
• LogD (pH = 7.4): 1.9321073
• Log P: 2.2412674
• 摩尔折射率: 105.0159 cm^3
• 极化性: 39.94581 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: 1.57
• LOG S: -3.11
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6