3-chloro-6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 666420
• Molecular Formular: C12H15ClN2O4
• Molecular Mass: 286.7115
• Monoisotopic Mass: 286.07203465
• SMILES: n1c(C(=O)O)c(ccc1N1C[C@@H]([C@](CC1)(O)C)O)Cl
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C12H15ClN2O4/c1-12(19)4-5-15(6-8(12)16)9-3-2-7(13)10(14-9)11(17)18/h2-3,8,16,19H,4-6H2,1H3,(H,17,18)/t8-,12-/m0/s1
• InChIKey: OOJNPQSNPFSTGB-UFBFGSQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2057323
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.64829576
• LogD (pH = 7.4): -2.1274695
• Log P: -0.22941168
• Molar Refractivity: 69.7918 cm^3
• Polarizability: 26.522207 Å^3
• Polar Surface Area: 93.89 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: -0.01
• LOG S: -1.28
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2