(2R,4S)-4-hydroxy-1-[(6-phenoxypyridin-3-yl)methyl]piperidine-2-carboxylic acid

• ChemBase ID: 704167
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c21-14-8-9-20(16(10-14)18(22)23)12-13-6-7-17(19-11-13)24-15-4-2-1-3-5-15/h1-7,11,14,16,21H,8-10,12H2,(H,22,23)/t14-,16+/m0/s1
• InChIKey: DHZGCMMBIZZJJV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-[(6-phenoxypyridin-3-yl)methyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-[(6-phenoxypyridin-3-yl)methyl]piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-[(6-phenoxypyridin-3-yl)methyl]piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.91213965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92829454
• LogD (pH = 7.4): -0.9716499
• Log P: -0.92790943
• Molar Refractivity: 88.5523 cm^3
• Polarizability: 34.58734 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.56
• LOG S: -4.14
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 5