4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 779113
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(c2cc(C(=O)O)ncc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-12-11-19(14-2-6-18-15(10-14)16(20)21)7-5-17(12,22)13-3-8-23-9-4-13/h2,6,10,12-13,22H,3-5,7-9,11H2,1H3,(H,20,21)/t12-,17+/m1/s1
• InChIKey: GKYVRDYVLXWCSF-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1918283
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62995934
• LogD (pH = 7.4): -0.6461554
• Log P: -0.6305113
• Molar Refractivity: 86.5377 cm^3
• Polarizability: 33.05177 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.11
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3