1-[(3-fluorophenyl)methyl]-4-(1,2,5-thiadiazole-3-carbonyl)piperazine

• ChemBase编号: 545516
• 分子式: C14H15FN4OS
• 平均质量: 306.3585032
• 单一同位素质量: 306.09506034
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)nsnc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C14H15FN4OS/c15-12-3-1-2-11(8-12)10-18-4-6-19(7-5-18)14(20)13-9-16-21-17-13/h1-3,8-9H,4-7,10H2
• InChIKey: DMZSLBIQMJPCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(1,2,5-thiadiazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(1,2,5-thiadiazole-3-carbonyl)piperazine
• 别名: 1-(3-fluorobenzyl)-4-(1,2,5-thiadiazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2252347
• LogD (pH = 7.4): 1.7410172
• Log P: 1.7538348
• 摩尔折射率: 80.2131 cm^3
• 极化性: 29.463985 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3