N-[(3R,4R)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 859731
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)onc1c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N6O3/c25-15-11-24(18-22-16(23-27-18)12-4-2-1-3-5-12)9-6-13(15)21-17(26)14-10-19-7-8-20-14/h1-5,7-8,10,13,15,25H,6,9,11H2,(H,21,26)/t13-,15-/m1/s1
• InChIKey: HEEGLSUVVKOEOO-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500124
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0957685
• LogD (pH = 7.4): 1.0957696
• Log P: 1.09577
• Molar Refractivity: 107.8945 cm^3
• Polarizability: 36.64736 Å^3
• Polar Surface Area: 117.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.09
• LOG S: -3.26
• Polar Surface Area: 117.27 Å^2
• Rotatable Bonds: 4