3-{1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 499017
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21N3O4/c26-20-9-2-1-8-17(20)18-12-19(24-23-18)21(27)25-10-4-7-16(13-25)14-5-3-6-15(11-14)22(28)29/h1-3,5-6,8-9,11-12,16,26H,4,7,10,13H2,(H,23,24)(H,28,29)
• InChIKey: GTIGIDOKAKFSPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.041226
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7612408
• LogD (pH = 7.4): 0.07990586
• Log P: 3.2316597
• 摩尔折射率: 109.2046 cm^3
• 极化性: 41.927826 Å^3
• 极化表面积: 106.52 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: 5
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.7
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4