4-[1-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 658328
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H21N3O4/c26-20-13-19(23-25(20)18-6-2-1-3-7-18)21(27)24-12-4-5-17(14-24)15-8-10-16(11-9-15)22(28)29/h1-3,6-11,13,17,23H,4-5,12,14H2,(H,28,29)
• InChIKey: NZRGZVZUEJQTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.020755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36865857
• LogD (pH = 7.4): -1.9670143
• Log P: 2.349567
• 摩尔折射率: 119.2016 cm^3
• 极化性: 40.676834 Å^3
• 极化表面积: 89.95 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: 2.47
• LOG S: -4.16
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4