(3R,5R)-5-(morpholine-4-carbonyl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 322090
• Molecular Formular: C18H24N8O3
• Molecular Mass: 400.43496
• Monoisotopic Mass: 400.19713667
• SMILES: c1(nc([nH]n1)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)c1nccnc1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C18H24N8O3/c27-17(22-11-15-23-16(25-24-15)14-10-19-1-2-21-14)12-7-13(9-20-8-12)18(28)26-3-5-29-6-4-26/h1-2,10,12-13,20H,3-9,11H2,(H,22,27)(H,23,24,25)/t12-,13-/m1/s1
• InChIKey: RWPOXJPDOHECBI-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-5-(morpholine-4-carbonyl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-5-(morpholine-4-carbonyl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.1693
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -5.0495186
• LogD (pH = 7.4): -3.5396183
• Log P: -2.9650865
• Molar Refractivity: 113.9426 cm^3
• Polarizability: 40.11227 Å^3
• Polar Surface Area: 138.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -1.54
• LOG S: -2.11
• Polar Surface Area: 138.02 Å^2
• Rotatable Bonds: 5