(2R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 634527
• Molecular Formular: C14H16ClNO5
• Molecular Mass: 313.73354
• Monoisotopic Mass: 313.0717003
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H16ClNO5/c15-10-5-8(1-2-12(10)18)6-13(19)16-4-3-9(17)7-11(16)14(20)21/h1-2,5,9,11,17-18H,3-4,6-7H2,(H,20,21)/t9-,11+/m0/s1
• InChIKey: IEBNXONQAUYUQZ-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.455345
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4762554
• LogD (pH = 7.4): -2.939057
• Log P: 0.55988216
• Molar Refractivity: 75.3211 cm^3
• Polarizability: 29.317938 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.05
• LOG S: -1.81
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 3