4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-ethylpiperidine

• ChemBase ID: 350607
• Molecular Formular: C15H19ClN4
• Molecular Mass: 290.79116
• Monoisotopic Mass: 290.12982431
• SMILES: n1n(cc(n1)c1cc(Cl)ccc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)n1nnc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H19ClN4/c1-2-19-8-6-14(7-9-19)20-11-15(17-18-20)12-4-3-5-13(16)10-12/h3-5,10-11,14H,2,6-9H2,1H3
• InChIKey: LDFOFDNNDKQAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-ethylpiperidine
• IUPAC Traditional name: 4-[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]-1-ethylpiperidine
• Synonyms: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-ethylpiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -2.79

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27432975
• LogD (pH = 7.4): 1.1724261
• Log P: 3.0409644
• Molar Refractivity: 93.0871 cm^3
• Polarizability: 32.687912 Å^3
• Polar Surface Area: 33.95 Å^2