N-(6-phenoxypyridin-3-yl)-1-[(trimethylpyrazin-2-yl)methyl]piperidine-2-carboxamide

• ChemBase ID: 861403
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(Cc2nc(c(nc2C)C)C)C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nc(C)c(nc1C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-17-18(2)28-22(19(3)27-17)16-30-14-8-7-11-23(30)25(31)29-20-12-13-24(26-15-20)32-21-9-5-4-6-10-21/h4-6,9-10,12-13,15,23H,7-8,11,14,16H2,1-3H3,(H,29,31)
• InChIKey: PDFYETBLIMTRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-[(trimethylpyrazin-2-yl)methyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-[(trimethylpyrazin-2-yl)methyl]piperidine-2-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3614855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3489923
• LogD (pH = 7.4): 2.7964537
• Log P: 2.80656
• Molar Refractivity: 124.1858 cm^3
• Polarizability: 47.740715 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.5
• LOG S: -5.07
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6