2-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 372943
• 分子式: C14H14FN5O2S
• 平均质量: 335.3566632
• 单一同位素质量: 335.08522393
• SMILES: C(=O)(N1C(C(=O)NCC1)c1ccc(cc1)F)Nc1nc(ns1)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C14H14FN5O2S/c1-8-17-13(23-19-8)18-14(22)20-7-6-16-12(21)11(20)9-2-4-10(15)5-3-9/h2-5,11H,6-7H2,1H3,(H,16,21)(H,17,18,19,22)
• InChIKey: XVXMKOFYDJQPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.198428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7529565
• LogD (pH = 7.4): 1.7523047
• Log P: 1.7529708
• 摩尔折射率: 83.9193 cm^3
• 极化性: 30.497822 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.94
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2