1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 499097
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C24H25N3O2S/c1-16-21(26-23(25-16)17-9-4-3-5-10-17)24(29)27-14-8-11-18(15-27)22(28)19-12-6-7-13-20(19)30-2/h3-7,9-10,12-13,18H,8,11,14-15H2,1-2H3,(H,25,26)
• InChIKey: OGBSPGSJPAYZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 10.571987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.368233
• LogD (pH = 7.4): 4.3740897
• Log P: 4.3744245
• 摩尔折射率: 132.5678 cm^3
• 极化性: 46.871613 Å^3
• 极化表面积: 66.06 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: 4.25
• LOG S: -6.44
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4