2-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase ID: 637368
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(n(c2ccc(OC3CCN(CC3)C)cc2)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)n1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-24-13-10-18(11-14-24)28-17-8-6-16(7-9-17)25-15-12-23-21(25)19-4-2-3-5-20(19)22(26)27/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,26,27)
• InChIKey: ARAJFARYQLRCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}imidazol-2-yl)benzoic acid
• Synonyms: 2-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9972224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16212715
• LogD (pH = 7.4): 0.54421496
• Log P: 0.542107
• Molar Refractivity: 128.2785 cm^3
• Polarizability: 42.536324 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: 3.84
• LOG S: -5.23
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5