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

• ChemBase ID: 850949
• Molecular Formular: C20H19FN2O5
• Molecular Mass: 386.3736632
• Monoisotopic Mass: 386.12779994
• SMILES: N1(C(=O)c2c(O)cccc2)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)c1ccccc1O)C(=O)O
• InChI: InChI=1S/C20H19FN2O5/c21-14-5-7-15(8-6-14)22-18(25)12-9-13(20(27)28)11-23(10-12)19(26)16-3-1-2-4-17(16)24/h1-8,12-13,24H,9-11H2,(H,22,25)(H,27,28)/t12-,13+/m1/s1
• InChIKey: WXHFSBJGWFCAIF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7120419
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0142759
• LogD (pH = 7.4): -0.5650102
• Log P: 2.802347
• Molar Refractivity: 99.7182 cm^3
• Polarizability: 37.01969 Å^3
• Polar Surface Area: 106.94 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: 1.56
• LOG S: -2.77
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4