1-[2-(1H-imidazol-2-yl)benzoyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 472061
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(17-4-2-1-3-16(17)18-20-7-8-21-18)23-11-9-22(10-12-23)15-5-13-25-14-6-15/h1-4,7-8,15H,5-6,9-14H2,(H,20,21)
• InChIKey: IIDCNHCWWWORSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(thian-4-yl)piperazine
• 别名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 12.354432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9805365
• LogD (pH = 7.4): 1.2835377
• Log P: 1.8773183
• 摩尔折射率: 113.4894 cm^3
• 极化性: 39.949936 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3