N-[(3R,4R)-3-hydroxy-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 340171
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H21N5O4/c1-2-3-11-8-13(21-26-11)17(25)22-7-4-12(15(23)10-22)20-16(24)14-9-18-5-6-19-14/h5-6,8-9,12,15,23H,2-4,7,10H2,1H3,(H,20,24)/t12-,15-/m1/s1
• InChIKey: DCTUBQJKEGJSNV-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(5-propylisoxazol-3-yl)carbonyl]piperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500262
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6673043
• LogD (pH = 7.4): -0.66730434
• Log P: -0.66730404
• Molar Refractivity: 92.1819 cm^3
• Polarizability: 34.4941 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.6
• LOG S: -1.76
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 5