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

• ChemBase ID: 775015
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c(c(c(cc2)C)F)F)CC1
• Canonical SMILES: Fc1c(C)ccc(c1F)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H21F2N3O2/c1-12-3-4-14(16(20)15(12)19)11-22-8-5-18(6-9-22,17(24)25)23-10-7-21-13(23)2/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H,24,25)
• InChIKey: JBMJNILIHJURKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2300932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6353592
• LogD (pH = 7.4): 0.42627504
• Log P: 0.37272817
• Molar Refractivity: 90.0123 cm^3
• Polarizability: 33.87584 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: 2.08
• LOG S: -5.59
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4