3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 342349
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C1(=O)C(O)(CNCc2ncc(nc2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-16-12-23-18(14-22-16)13-21-15-20(26)9-5-10-24(19(20)25)11-8-17-6-3-2-4-7-17/h2-4,6-7,12,14,21,26H,5,8-11,13,15H2,1H3
• InChIKey: DWNJCTKJVOVFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3254343
• LogD (pH = 7.4): 0.20046943
• Log P: 0.44422868
• Molar Refractivity: 99.6726 cm^3
• Polarizability: 39.090866 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.45
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7