(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 574877
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1ncc[nH]1
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)Cc1ncc[nH]1)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O3/c18-13-1-3-14(4-2-13)21-16(23)11-7-12(17(24)25)9-22(8-11)10-15-19-5-6-20-15/h1-6,11-12H,7-10H2,(H,19,20)(H,21,23)(H,24,25)/t11-,12-/m0/s1
• InChIKey: WMPUSSAAEBSLJV-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-(1H-imidazol-2-ylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.958152
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2719783
• LogD (pH = 7.4): -1.5164078
• Log P: -1.2761768
• Molar Refractivity: 89.69 cm^3
• Polarizability: 33.72687 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.73
• LOG S: -2.35
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5