1-{[(2-fluorophenyl)methyl]carbamoyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 816520
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)NCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)NCc1ccccc1F
• InChI: InChI=1S/C17H19FN4O3/c18-14-4-2-1-3-13(14)11-20-16(25)21-8-5-17(6-9-21,15(23)24)22-10-7-19-12-22/h1-4,7,10,12H,5-6,8-9,11H2,(H,20,25)(H,23,24)
• InChIKey: BCAWCFXFFRGCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-fluorophenyl)methyl]carbamoyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[(2-fluorophenyl)methyl]carbamoyl}-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{[(2-fluorobenzyl)amino]carbonyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4252849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0438897
• LogD (pH = 7.4): -0.7590745
• Log P: -0.022492439
• Molar Refractivity: 88.1586 cm^3
• Polarizability: 33.365917 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.65
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4