1-[(1-methylpiperidin-4-yl)methyl]-4-(5-phenyl-1,2-oxazole-4-carbonyl)piperazine

• ChemBase ID: 496362
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CCN(CC3CCN(CC3)C)CC2)c(onc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-9-7-17(8-10-23)16-24-11-13-25(14-12-24)21(26)19-15-22-27-20(19)18-5-3-2-4-6-18/h2-6,15,17H,7-14,16H2,1H3
• InChIKey: STSWVEGSQOOVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpiperidin-4-yl)methyl]-4-(5-phenyl-1,2-oxazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-[(1-methylpiperidin-4-yl)methyl]-4-(5-phenyl-1,2-oxazole-4-carbonyl)piperazine
• Synonyms: 1-[(1-methylpiperidin-4-yl)methyl]-4-[(5-phenylisoxazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6605072
• LogD (pH = 7.4): -0.5937422
• Log P: 1.5375366
• Molar Refractivity: 107.7047 cm^3
• Polarizability: 41.965813 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.69
• LOG S: -2.48
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4