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

• ChemBase编号: 424977
• 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)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C24H25N3O2S/c1-16-21(26-23(25-16)18-7-4-3-5-8-18)24(29)27-14-6-9-19(15-27)22(28)17-10-12-20(30-2)13-11-17/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,25,26)
• InChIKey: WSZHINYTAZLRRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571988
• 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: 46.867672 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: -6.66
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4