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

• ChemBase编号: 578036
• 分子式: C15H15FN4O2S
• 平均质量: 334.3686032
• 单一同位素质量: 334.08997496
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)c(nns1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1snnc1C
• InChI: InChI=1S/C15H15FN4O2S/c1-10-14(23-18-17-10)15(22)20-6-5-19(13(21)9-20)8-11-3-2-4-12(16)7-11/h2-4,7H,5-6,8-9H2,1H3
• InChIKey: TXJLOPHDBSSKAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403051
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9378282
• LogD (pH = 7.4): 0.93782836
• Log P: 0.93782836
• 摩尔折射率: 84.1636 cm^3
• 极化性: 30.977453 Å^3
• 极化表面积: 66.4 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: 0.21
• LOG S: -3.13
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3