4-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 642981
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c26-22(27)18-10-8-17(9-11-18)19-5-4-12-24(14-19)15-21-13-23-16-25(21)20-6-2-1-3-7-20/h8-11,13,16,19-20H,1-7,12,14-15H2,(H,26,27)
• InChIKey: VNMAHXXUJTZACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(3-cyclohexylimidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9248111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9242836
• LogD (pH = 7.4): 1.1421841
• Log P: 1.1459467
• Molar Refractivity: 107.3087 cm^3
• Polarizability: 41.06373 Å^3
• Polar Surface Area: 58.36 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: 3.56
• LOG S: -4.92
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5