2-(1-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase ID: 377866
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(n(ccn1)Cc1ccc(C(=O)N2CCCCC2)cc1)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1ccnc1c1ccccc1C(=O)O)N1CCCCC1
• InChI: InChI=1S/C23H23N3O3/c27-22(25-13-4-1-5-14-25)18-10-8-17(9-11-18)16-26-15-12-24-21(26)19-6-2-3-7-20(19)23(28)29/h2-3,6-12,15H,1,4-5,13-14,16H2,(H,28,29)
• InChIKey: ZDVUVUQHEIUVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{[4-(piperidine-1-carbonyl)phenyl]methyl}imidazol-2-yl)benzoic acid
• Synonyms: 2-{1-[4-(piperidin-1-ylcarbonyl)benzyl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0182564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2443914
• LogD (pH = 7.4): 1.059733
• Log P: 2.311362
• Molar Refractivity: 121.8937 cm^3
• Polarizability: 42.399952 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: 1.62
• LOG S: -3.42
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5