(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 676020
• Molecular Formular: C19H18FN3O5
• Molecular Mass: 387.3617232
• Monoisotopic Mass: 387.12304891
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)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)c1ccc(=O)[nH]c1)C(=O)O
• InChI: InChI=1S/C19H18FN3O5/c20-14-2-4-15(5-3-14)22-17(25)12-7-13(19(27)28)10-23(9-12)18(26)11-1-6-16(24)21-8-11/h1-6,8,12-13H,7,9-10H2,(H,21,24)(H,22,25)(H,27,28)/t12-,13+/m1/s1
• InChIKey: ODPQDSHSBITALB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8875175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3407702
• LogD (pH = 7.4): -2.9432654
• Log P: 0.2769992
• Molar Refractivity: 98.4676 cm^3
• Polarizability: 36.291973 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.35
• LOG S: -3.04
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 4