ethyl 4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase ID: 549078
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: N1(C(=O)OCC)CCC(NCc2cc(no2)CC(C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-21-16(20)19-7-5-13(6-8-19)17-11-15-10-14(18-22-15)9-12(2)3/h10,12-13,17H,4-9,11H2,1-3H3
• InChIKey: BPXNFOSGMWYUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(3-isobutylisoxazol-5-yl)methyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9736472
• LogD (pH = 7.4): 0.75614864
• Log P: 1.6094345
• Molar Refractivity: 85.088 cm^3
• Polarizability: 32.8891 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -2.2
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7