2-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]benzoic acid

• ChemBase ID: 518006
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(n(cnc1c1ccccc1)CC1CCNCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C22H23N3O2/c26-22(27)19-9-5-4-8-18(19)21-20(17-6-2-1-3-7-17)24-15-25(21)14-16-10-12-23-13-11-16/h1-9,15-16,23H,10-14H2,(H,26,27)
• InChIKey: JDWPITSGXODMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]benzoic acid
• IUPAC Traditional name: 2-[5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-yl]benzoic acid
• Synonyms: 2-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2739284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7274739
• LogD (pH = 7.4): 0.9645245
• Log P: 0.96644914
• Molar Refractivity: 105.918 cm^3
• Polarizability: 43.19974 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -2.25
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5