4-[1-(pyridazine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 634444
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(=O)c2nnccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1cccnn1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H17N3O3/c21-16(15-4-1-9-18-19-15)20-10-2-3-14(11-20)12-5-7-13(8-6-12)17(22)23/h1,4-9,14H,2-3,10-11H2,(H,22,23)
• InChIKey: XCXIVXBFVMUOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridazine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(pyridazine-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(pyridazin-3-ylcarbonyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.021345826
• LogD (pH = 7.4): -1.6528592
• Log P: 1.466372
• 摩尔折射率: 86.229 cm^3
• 极化性: 31.809704 Å^3
• 极化表面积: 83.39 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: 1
• Log P: 0.62
• LOG S: -2.0
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3