ethyl 4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-amido]piperidine-1-carboxylate

• ChemBase ID: 347675
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-2-28-20(27)24-13-10-17(11-14-24)21-19(26)18-15-25(23-22-18)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17H,2,6,9-14H2,1H3,(H,21,26)
• InChIKey: MLAICZHALPSTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.9846 cm^3
• Polarizability: 40.008705 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.167899
• LogD (pH = 7.4): 2.1678853
• Log P: 2.1678994

供应商提供(Chembridge)

• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -6.28