1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 554612
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(sc(c2ncc[nH]2)cc1)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(s1)c1ncc[nH]1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H20N4OS/c1-14-4-2-3-5-15(14)22-10-12-23(13-11-22)19(24)17-7-6-16(25-17)18-20-8-9-21-18/h2-9H,10-13H2,1H3,(H,20,21)
• InChIKey: VYHZKDMYCCXSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4-(2-methylphenyl)piperazine
• 别名: 1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.751001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0236058
• LogD (pH = 7.4): 3.3324661
• Log P: 3.338787
• 摩尔折射率: 111.25 cm^3
• 极化性: 38.063293 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3