4-benzyl-1-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidine

• ChemBase ID: 866272
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C21H27N3O2/c25-21(24-10-4-5-11-24)20-15-19(26-22-20)16-23-12-8-18(9-13-23)14-17-6-2-1-3-7-17/h1-3,6-7,15,18H,4-5,8-14,16H2
• InChIKey: FGCWOTKTNUXDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 4-benzyl-1-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidine
• Synonyms: 4-benzyl-1-{[3-(1-pyrrolidinylcarbonyl)-5-isoxazolyl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9382605
• LogD (pH = 7.4): 2.6052077
• Log P: 3.0045872
• Molar Refractivity: 103.3476 cm^3
• Polarizability: 38.99345 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.61
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5