4-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}piperazin-2-one

• ChemBase ID: 459529
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O3/c26-18-13-25(7-6-21-18)20(27)17-15-28-19(22-17)14-24-10-8-23(9-11-24)12-16-4-2-1-3-5-16/h1-5,15H,6-14H2,(H,21,26)
• InChIKey: SLCGCSMGQKTBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}piperazin-2-one
• Synonyms: 4-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.920227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2159235
• LogD (pH = 7.4): -0.52857584
• Log P: -0.091672316
• Molar Refractivity: 104.6341 cm^3
• Polarizability: 39.985226 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: 0.65
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5