N-[(3R,4R)-1-(3-fluoropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 665128
• Molecular Formular: C16H17FN4O2
• Molecular Mass: 316.3301832
• Monoisotopic Mass: 316.13355402
• SMILES: N1(c2ncccc2F)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ncccc1F
• InChI: InChI=1S/C16H17FN4O2/c17-11-4-3-8-19-15(11)21-9-6-12(14(22)10-21)20-16(23)13-5-1-2-7-18-13/h1-5,7-8,12,14,22H,6,9-10H2,(H,20,23)/t12-,14-/m1/s1
• InChIKey: URWQBFILHSFYBK-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(3-fluoropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(3-fluoropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(3-fluoropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9466837
• LogD (pH = 7.4): 0.962651
• Log P: 0.9628588
• Molar Refractivity: 82.9239 cm^3
• Polarizability: 30.939445 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.8
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3