5-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 462380
• 分子式: C16H13FN2O4S
• 平均质量: 348.3488232
• 单一同位素质量: 348.05800613
• SMILES: N1(C(=O)c2sc(cc2)C(=O)O)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H13FN2O4S/c17-10-3-1-2-9(8-10)13-14(20)18-6-7-19(13)15(21)11-4-5-12(24-11)16(22)23/h1-5,8,13H,6-7H2,(H,18,20)(H,22,23)
• InChIKey: RRNREUSLSYNVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2925556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41345245
• LogD (pH = 7.4): -1.6512034
• Log P: 1.776465
• 摩尔折射率: 84.2688 cm^3
• 极化性: 31.4954 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.47
• LOG S: -2.14
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3