ethyl 4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}piperidine-1-carboxylate

• ChemBase ID: 462043
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: N1(C(=O)OCC)CCC(N[C@@H]2[C@H](COC2)OCC)CC1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C14H26N2O4/c1-3-19-13-10-18-9-12(13)15-11-5-7-16(8-6-11)14(17)20-4-2/h11-13,15H,3-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: LQPMBDBUEOYOBS-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8535955
• LogD (pH = 7.4): -1.5047956
• Log P: 0.24778722
• Molar Refractivity: 74.9949 cm^3
• Polarizability: 29.911898 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -1.38
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6