(2R,4S)-4-hydroxy-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid

• ChemBase ID: 483106
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)CCCc1ccccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c18-13-9-10-17(14(11-13)16(20)21)15(19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14,18H,4,7-11H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: BEYMKDYGWFXOHX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.902672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4545855
• LogD (pH = 7.4): -2.0636716
• Log P: 1.1485401
• Molar Refractivity: 77.7374 cm^3
• Polarizability: 30.378714 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -1.82
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5