3-[1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 405415
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H23N3O3/c27-22(21-13-24-26(16-21)14-17-6-2-1-3-7-17)25-11-5-10-20(15-25)18-8-4-9-19(12-18)23(28)29/h1-4,6-9,12-13,16,20H,5,10-11,14-15H2,(H,28,29)
• InChIKey: PYPGPIZLHRNTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1-benzylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0412946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9600888
• LogD (pH = 7.4): 0.2951912
• Log P: 3.4302971
• Molar Refractivity: 122.4106 cm^3
• Polarizability: 41.725853 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5