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

• ChemBase ID: 499017
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.041226
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7612408
• LogD (pH = 7.4): 0.07990586
• Log P: 3.2316597
• Molar Refractivity: 109.2046 cm^3
• Polarizability: 41.927826 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.44
• LOG S: -2.7
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4