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

• ChemBase ID: 785516
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1nccn1C)C(=O)O
• InChI: InChI=1S/C17H20FN3O3/c1-20-10-7-19-15(20)12-21-8-5-17(6-9-21,16(22)23)24-14-4-2-3-13(18)11-14/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,22,23)
• InChIKey: JXHLGUZEUFQNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0616498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52359945
• LogD (pH = 7.4): -1.0241952
• Log P: -0.52861094
• Molar Refractivity: 86.1042 cm^3
• Polarizability: 33.096466 Å^3
• Polar Surface Area: 67.59 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: 1.87
• LOG S: -5.3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5