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

• ChemBase ID: 738900
• Molecular Formular: C19H18FN3O5
• Molecular Mass: 387.3617232
• Monoisotopic Mass: 387.12304891
• SMILES: N1(C(=O)c2c(nccc2)O)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)c1cccnc1O)C(=O)O
• InChI: InChI=1S/C19H18FN3O5/c20-13-3-5-14(6-4-13)22-16(24)11-8-12(19(27)28)10-23(9-11)18(26)15-2-1-7-21-17(15)25/h1-7,11-12H,8-10H2,(H,21,25)(H,22,24)(H,27,28)/t11-,12+/m1/s1
• InChIKey: SYTCQNJDRFLLFY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4965155
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.18048958
• LogD (pH = 7.4): -1.1994231
• Log P: 2.179132
• Molar Refractivity: 97.8748 cm^3
• Polarizability: 36.18422 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: -0.24
• LOG S: -3.13
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 4