ethyl 4-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase ID: 563590
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: c1(ncnn1CC)C(NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1ncnn1CC)C
• InChI: InChI=1S/C14H25N5O2/c1-4-19-13(15-10-16-19)11(3)17-12-6-8-18(9-7-12)14(20)21-5-2/h10-12,17H,4-9H2,1-3H3
• InChIKey: FXMFTDAQOPUMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 31.000614 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7841622
• LogD (pH = 7.4): -0.06817229
• Log P: 0.50147325
• Molar Refractivity: 92.0475 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -1.02