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

• ChemBase编号: 827173
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-13-16(20-17(19-13)15-8-4-3-5-9-15)18(22)21-10-6-7-14(11-21)12-23-2/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,19,20)
• InChIKey: KVNIQAKRAKLPJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2153542
• LogD (pH = 7.4): 3.2212114
• Log P: 3.2215457
• 摩尔折射率: 106.887 cm^3
• 极化性: 37.237747 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4