N-[(3R,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 527926
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-12-16(11(2)26-21-12)18(25)22-9-7-13(15(23)10-22)20-17(24)14-6-4-5-8-19-14/h4-6,8,13,15,23H,3,7,9-10H2,1-2H3,(H,20,24)/t13-,15-/m1/s1
• InChIKey: JGEJIQBJBVYPFC-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.029309055
• LogD (pH = 7.4): 0.029332642
• Log P: 0.029333035
• Molar Refractivity: 94.8042 cm^3
• Polarizability: 35.256092 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.29
• LOG S: -2.02
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 4