1-[2-(3-fluorophenoxy)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 594195
• Molecular Formular: C17H18FN3O4
• Molecular Mass: 347.3409232
• Monoisotopic Mass: 347.12813429
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)COc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H18FN3O4/c18-13-2-1-3-14(10-13)25-11-15(22)20-7-4-17(5-8-20,16(23)24)21-9-6-19-12-21/h1-3,6,9-10,12H,4-5,7-8,11H2,(H,23,24)
• InChIKey: ZSSOZFBBOLZQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenoxy)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(3-fluorophenoxy)acetyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-fluorophenoxy)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2992418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14262325
• LogD (pH = 7.4): -0.8572029
• Log P: -0.12248346
• Molar Refractivity: 85.9347 cm^3
• Polarizability: 32.93775 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: 0.95
• LOG S: -2.54
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5