2-{2-[1-tert-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine

• ChemBase ID: 420228
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: n1c(nc(n1C(C)(C)C)CCC1N(C)CCCC1)c1occc1
• Canonical SMILES: CN1CCCCC1CCc1nc(nn1C(C)(C)C)c1ccco1
• InChI: InChI=1S/C18H28N4O/c1-18(2,3)22-16(11-10-14-8-5-6-12-21(14)4)19-17(20-22)15-9-7-13-23-15/h7,9,13-14H,5-6,8,10-12H2,1-4H3
• InChIKey: GJYCZJONTJVXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-tert-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine
• IUPAC Traditional name: 2-{2-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethyl}-1-methylpiperidine
• Synonyms: 2-{2-[1-tert-butyl-3-(2-furyl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.028867602
• LogD (pH = 7.4): 1.5729617
• Log P: 3.4187808
• Molar Refractivity: 114.8794 cm^3
• Polarizability: 36.14786 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -3.24
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5