4-(3-fluorophenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 749697
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C16H18FN3O3/c17-12-2-1-3-13(10-12)23-16(15(21)22)4-8-20(9-5-16)11-14-18-6-7-19-14/h1-3,6-7,10H,4-5,8-9,11H2,(H,18,19)(H,21,22)
• InChIKey: QDMFKSMELVDLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-fluorophenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-fluorophenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0110471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53165
• LogD (pH = 7.4): -1.1302732
• Log P: -0.53693277
• Molar Refractivity: 81.2075 cm^3
• Polarizability: 31.34487 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -4.99
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5