1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 547309
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c(c(c(cc2)C)F)C)CC1
• Canonical SMILES: Fc1c(C)ccc(c1C)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H24FN3O2/c1-13-4-5-16(14(2)17(13)20)12-22-9-6-19(7-10-22,18(24)25)23-11-8-21-15(23)3/h4-5,8,11H,6-7,9-10,12H2,1-3H3,(H,24,25)
• InChIKey: JJOLGBUWUQMFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-fluoro-2,4-dimethylbenzyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4847128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7270031
• LogD (pH = 7.4): 0.2506902
• Log P: 0.29082656
• Molar Refractivity: 94.8371 cm^3
• Polarizability: 35.905888 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -5.99
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4