4-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 682641
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C16H17N3O4S/c20-13-7-11(16(23)18-17-13)8-14(21)19-5-1-3-10(9-19)15(22)12-4-2-6-24-12/h2,4,6-7,10H,1,3,5,8-9H2,(H,17,20)(H,18,23)
• InChIKey: FYIASDBYGFCQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-oxo-2-[3-(2-thienylcarbonyl)piperidin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 9.99375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15754756
• LogD (pH = 7.4): -0.15851428
• Log P: -0.15753517
• 摩尔折射率: 87.8254 cm^3
• 极化性: 33.20853 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.37
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 4