2-{4-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}acetic acid

• ChemBase ID: 603757
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)C1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)n1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c24-18(25)12-22-9-6-17(7-10-22)23-14-21-19(15-4-2-1-3-5-15)20(23)16-8-11-26-13-16/h1-5,14,16-17H,6-13H2,(H,24,25)
• InChIKey: XBXXLYLVELRALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {4-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]piperidin-1-yl}acetic acid
• Synonyms: {4-[4-phenyl-5-(tetrahydro-3-furanyl)-1H-imidazol-1-yl]-1-piperidinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5553508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6974127
• LogD (pH = 7.4): -1.263691
• Log P: -1.2626686
• Molar Refractivity: 99.2042 cm^3
• Polarizability: 39.456932 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -5.94
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5