1-benzyl-4-{[4-(3-propylpyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine

• ChemBase ID: 698620
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N1CC(CC1)CCC
• Canonical SMILES: CCCC1CCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O2/c1-2-6-19-9-10-27(16-19)23(28)21-18-29-22(24-21)17-26-13-11-25(12-14-26)15-20-7-4-3-5-8-20/h3-5,7-8,18-19H,2,6,9-17H2,1H3
• InChIKey: GDUMLBRDMDCXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{[4-(3-propylpyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-benzyl-4-{[4-(3-propylpyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• Synonyms: 1-benzyl-4-({4-[(3-propylpyrrolidin-1-yl)carbonyl]-1,3-oxazol-2-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.72073865
• LogD (pH = 7.4): 2.4081054
• Log P: 2.8450434
• Molar Refractivity: 115.0142 cm^3
• Polarizability: 44.272495 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -3.12
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 7