4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 328785
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(CC([C@](CC1)(O)C)(C)C)c1cc(C(=O)O)ncc1
• Canonical SMILES: OC(=O)c1nccc(c1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H20N2O3/c1-13(2)9-16(7-5-14(13,3)19)10-4-6-15-11(8-10)12(17)18/h4,6,8,19H,5,7,9H2,1-3H3,(H,17,18)/t14-/m0/s1
• InChIKey: MOYFVMVHLHFLLT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1915002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2025842
• LogD (pH = 7.4): -0.2188576
• Log P: -0.20313828
• Molar Refractivity: 72.3357 cm^3
• Polarizability: 27.546047 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -2.25
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2