2-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidine

• ChemBase ID: 836913
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(n(c2c(OC)cccc2)ncn1)C1N(C)CCCC1
• Canonical SMILES: COc1ccccc1n1ncnc1C1CCCCN1C
• InChI: InChI=1S/C15H20N4O/c1-18-10-6-5-8-13(18)15-16-11-17-19(15)12-7-3-4-9-14(12)20-2/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3
• InChIKey: DTFFUHWFFLPRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidine
• IUPAC Traditional name: 2-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
• Synonyms: 2-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0119145
• LogD (pH = 7.4): 2.2023866
• Log P: 2.291759
• Molar Refractivity: 79.814 cm^3
• Polarizability: 30.890587 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -2.03
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3