1-[2-(4-fluorophenoxy)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 604038
• Molecular Formular: C17H18FN3O4
• Molecular Mass: 347.3409232
• Monoisotopic Mass: 347.12813429
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)COc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H18FN3O4/c18-13-1-3-14(4-2-13)25-11-15(22)20-8-5-17(6-9-20,16(23)24)21-10-7-19-12-21/h1-4,7,10,12H,5-6,8-9,11H2,(H,23,24)
• InChIKey: RYTPWJCKTWYHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenoxy)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-fluorophenoxy)acetyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-fluorophenoxy)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3338788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1423678
• LogD (pH = 7.4): -0.8570972
• Log P: -0.12191467
• Molar Refractivity: 85.9347 cm^3
• Polarizability: 32.937584 Å^3
• Polar Surface Area: 84.66 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: 0.98
• LOG S: -2.57
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5