(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 352060
• Molecular Formular: C19H18FN3O5
• Molecular Mass: 387.3617232
• Monoisotopic Mass: 387.12304891
• SMILES: N1(C(=O)c2ncccc2O)C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1ncccc1O)C(=O)O
• InChI: InChI=1S/C19H18FN3O5/c20-13-3-5-14(6-4-13)22-17(25)11-8-12(19(27)28)10-23(9-11)18(26)16-15(24)2-1-7-21-16/h1-7,11-12,24H,8-10H2,(H,22,25)(H,27,28)/t11-,12+/m1/s1
• InChIKey: GGCKPMYNWAMMCT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5154462
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.018897505
• LogD (pH = 7.4): -1.6396146
• Log P: 1.8351715
• Molar Refractivity: 97.1893 cm^3
• Polarizability: 36.18622 Å^3
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.33
• LOG S: -3.16
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 4