4-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 752443
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H19N3O4/c21-15-8-7-14(18-19-15)16(22)20-9-1-2-13(10-20)11-3-5-12(6-4-11)17(23)24/h3-6,13H,1-2,7-10H2,(H,19,21)(H,23,24)
• InChIKey: ZNOODWMUCTUMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2605957
• LogD (pH = 7.4): -1.9348238
• Log P: 1.1844299
• 摩尔折射率: 86.7427 cm^3
• 极化性: 32.821484 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.65
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 3