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

• ChemBase ID: 433620
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H23N3O4/c21-15-11-20(17(23)12-5-9-24-10-6-12)8-4-13(15)19-16(22)14-3-1-2-7-18-14/h1-3,7,12-13,15,21H,4-6,8-11H2,(H,19,22)/t13-,15-/m1/s1
• InChIKey: YTHJEIXTMOXQDU-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7998661
• LogD (pH = 7.4): -0.7998487
• Log P: -0.7998483
• Molar Refractivity: 87.0743 cm^3
• Polarizability: 33.65655 Å^3
• Polar Surface Area: 91.76 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: -1.15
• LOG S: -1.96
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 3