4-[(3-methylpyridin-2-yl)methyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 488589
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H24N4OS/c1-15-4-3-9-20-18(15)14-22-10-12-23(13-11-22)19(24)21-16-5-7-17(25-2)8-6-16/h3-9H,10-14H2,1-2H3,(H,21,24)
• InChIKey: WXLZVRJKSOOLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylpyridin-2-yl)methyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(3-methylpyridin-2-yl)methyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(3-methylpyridin-2-yl)methyl]-N-[4-(methylthio)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.453102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.359375
• LogD (pH = 7.4): 2.8883374
• Log P: 2.9017935
• 摩尔折射率: 105.1748 cm^3
• 极化性: 39.849487 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.94
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4