N-[(5-methylpyrazin-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase ID: 378416
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(CCC(C(=O)NCc2ncc(nc2)C)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-10-19-15(11-18-13)12-20-17(22)14-2-6-21(7-3-14)16-4-8-23-9-5-16/h10-11,14,16H,2-9,12H2,1H3,(H,20,22)
• InChIKey: SKQMVIQAJPOCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.280655
• LogD (pH = 7.4): -3.141746
• Log P: -0.85683
• Molar Refractivity: 87.9325 cm^3
• Polarizability: 34.374977 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.048396
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.15
• LOG S: -2.5
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1