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

• ChemBase编号: 475932
• 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)c2c(SC)cccc2)cccn1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C19H24N4OS/c1-22-10-12-23(13-11-22)18-15(6-5-9-20-18)14-21-19(24)16-7-3-4-8-17(16)25-2/h3-9H,10-14H2,1-2H3,(H,21,24)
• InChIKey: JVOHUGYTMMPYSI-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-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.372854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73674476
• LogD (pH = 7.4): 2.4230483
• Log P: 2.7322009
• 摩尔折射率: 106.0399 cm^3
• 极化性: 39.727882 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -3.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4