N-[(3R,4R)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 848406
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: C(=O)(N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)c1ncccc1O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H18N4O4/c22-13-4-2-7-19-15(13)17(25)21-8-5-12(14(23)10-21)20-16(24)11-3-1-6-18-9-11/h1-4,6-7,9,12,14,22-23H,5,8,10H2,(H,20,24)/t12-,14-/m1/s1
• InChIKey: GAAOBPWAXDIYHC-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5212555
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.24714598
• LogD (pH = 7.4): -0.47546965
• Log P: -0.23791745
• Molar Refractivity: 88.8181 cm^3
• Polarizability: 33.59438 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.62
• LOG S: -2.48
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3