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

• ChemBase编号: 854396
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(16-1-3-17(4-2-16)23-8-7-20-15-23)22-11-9-21(10-12-22)18-5-13-25-14-6-18/h1-4,7-8,15,18H,5-6,9-14H2
• InChIKey: YXSJPBCJIZMTLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99549234
• LogD (pH = 7.4): 1.1686065
• Log P: 1.7341826
• 摩尔折射率: 113.3814 cm^3
• 极化性: 39.951813 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3