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

• ChemBase ID: 550180
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C14H17NO5/c1-8-2-3-9(6-12(8)17)13(18)15-5-4-10(16)7-11(15)14(19)20/h2-3,6,10-11,16-17H,4-5,7H2,1H3,(H,19,20)/t10-,11+/m0/s1
• InChIKey: KVQHETJEOWYVNH-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.506667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.496266
• LogD (pH = 7.4): -2.891116
• Log P: 0.4890935
• Molar Refractivity: 71.5061 cm^3
• Polarizability: 27.083725 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -0.62
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 2