N-[(3R,4R)-1-(5-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 664144
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: N1(c2ncc(C#N)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: N#Cc1ccc(nc1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C16H16N6O2/c17-7-11-1-2-15(20-8-11)22-6-3-12(14(23)10-22)21-16(24)13-9-18-4-5-19-13/h1-2,4-5,8-9,12,14,23H,3,6,10H2,(H,21,24)/t12-,14-/m1/s1
• InChIKey: ARQMMUZDQMNQKN-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(5-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(5-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(5-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500874
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.5418582
• LogD (pH = 7.4): -0.5414252
• Log P: -0.5414194
• Molar Refractivity: 86.2722 cm^3
• Polarizability: 32.204437 Å^3
• Polar Surface Area: 115.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.53
• LOG S: -2.69
• Polar Surface Area: 115.03 Å^2
• Rotatable Bonds: 3