ethyl 1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 769877
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-19(25)16-9-6-11-22(13-16)18(24)17-14-23(21-20-17)12-10-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3
• InChIKey: IIZIXHIFZWCZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4489272
• LogD (pH = 7.4): 2.4489272
• Log P: 2.4489272
• Molar Refractivity: 108.9314 cm^3
• Polarizability: 37.022636 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.05
• LOG S: -4.37
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5