1-(2-methylpropyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase ID: 380064
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: n1(ncnc1)c1ccc(CNC2CCN(CC2)CC(C)C)cc1
• Canonical SMILES: CC(CN1CCC(CC1)NCc1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C18H27N5/c1-15(2)12-22-9-7-17(8-10-22)20-11-16-3-5-18(6-4-16)23-14-19-13-21-23/h3-6,13-15,17,20H,7-12H2,1-2H3
• InChIKey: FYRSSLUWBHZFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(2-methylpropyl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• Synonyms: 1-isobutyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.40994
• LogD (pH = 7.4): -1.1615142
• Log P: 2.2020028
• Molar Refractivity: 96.0371 cm^3
• Polarizability: 37.288006 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -2.72
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6