4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperidine

• ChemBase ID: 593611
• Molecular Formular: C15H28N4O
• Molecular Mass: 280.40902
• Monoisotopic Mass: 280.22631154
• SMILES: c1(nc(nn1CCCC)CCOC)C1(CCNCC1)C
• Canonical SMILES: CCCCn1nc(nc1C1(C)CCNCC1)CCOC
• InChI: InChI=1S/C15H28N4O/c1-4-5-11-19-14(15(2)7-9-16-10-8-15)17-13(18-19)6-12-20-3/h16H,4-12H2,1-3H3
• InChIKey: RFEBJJREIOAFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1111878
• LogD (pH = 7.4): -0.26964262
• Log P: 2.2237458
• Molar Refractivity: 93.1596 cm^3
• Polarizability: 31.443058 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -1.94
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7