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

• ChemBase ID: 509220
• Molecular Formular: C15H16FN5O2
• Molecular Mass: 317.3182432
• Monoisotopic Mass: 317.128803
• SMILES: N1(c2ncccc2F)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)c1ncccc1F
• InChI: InChI=1S/C15H16FN5O2/c16-10-2-1-4-19-14(10)21-7-3-11(13(22)9-21)20-15(23)12-8-17-5-6-18-12/h1-2,4-6,8,11,13,22H,3,7,9H2,(H,20,23)/t11-,13-/m1/s1
• InChIKey: ALCGQWBQNDOQEM-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500846
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27097195
• LogD (pH = 7.4): -0.25502142
• Log P: -0.25481367
• Molar Refractivity: 80.767 cm^3
• Polarizability: 30.098253 Å^3
• Polar Surface Area: 91.24 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: -0.39
• LOG S: -2.49
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3