6-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 471377
• Molecular Formular: C11H14ClN3O3
• Molecular Mass: 271.70016
• Monoisotopic Mass: 271.072369
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C11H14ClN3O3/c12-7-3-6(11(17)18)4-14-10(7)15-2-1-8(13)9(16)5-15/h3-4,8-9,16H,1-2,5,13H2,(H,17,18)/t8-,9-/m1/s1
• InChIKey: BBYGZDDCLDZZOR-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]-5-chloronicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9871907
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.033423
• LogD (pH = 7.4): -2.025578
• Log P: -2.023635
• Molar Refractivity: 67.1831 cm^3
• Polarizability: 25.537682 Å^3
• Polar Surface Area: 99.68 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: 0.54
• LOG S: -1.64
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 2