ethyl 1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate

• ChemBase ID: 446548
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-2-27-20(26)16-9-6-12-25(14-16)21-23-19(13-22-24-21)18-11-5-8-15-7-3-4-10-17(15)18/h3-5,7-8,10-11,13,16H,2,6,9,12,14H2,1H3
• InChIKey: FXHJLBMRFQYSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[5-(1-naphthyl)-1,2,4-triazin-3-yl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6109915
• LogD (pH = 7.4): 3.611067
• Log P: 3.611068
• Molar Refractivity: 105.9202 cm^3
• Polarizability: 42.05371 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.26
• LOG S: -5.49
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 3