3-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 684489
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c26-21(20-13-19(23-24-20)15-6-2-1-3-7-15)25-11-5-10-18(14-25)16-8-4-9-17(12-16)22(27)28/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,23,24)(H,27,28)
• InChIKey: MBGGRVDVEDZFFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.041503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0649538
• LogD (pH = 7.4): 0.3956713
• Log P: 3.535225
• 摩尔折射率: 107.2237 cm^3
• 极化性: 41.317253 Å^3
• 极化表面积: 86.29 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: 2.48
• LOG S: -4.05
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4