(2R,4S)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 838511
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: N1(C(=O)c2ncccc2C)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ncccc1C
• InChI: InChI=1S/C13H16N2O4/c1-8-3-2-5-14-11(8)12(17)15-6-4-9(16)7-10(15)13(18)19/h2-3,5,9-10,16H,4,6-7H2,1H3,(H,18,19)/t9-,10+/m0/s1
• InChIKey: LUGCKQYLRWYXSZ-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4573562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0858731
• LogD (pH = 7.4): -3.4308553
• Log P: -0.19437146
• Molar Refractivity: 66.9963 cm^3
• Polarizability: 25.585009 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.97
• LOG S: -1.61
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 2