4-[3-(ethoxymethyl)-5-(3-phenylpropyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase ID: 661343
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1(nc(nc1CCCc1ccccc1)COCC)C1CCN(CC1)C
• Canonical SMILES: CCOCc1nn(c(n1)CCCc1ccccc1)C1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O/c1-3-25-16-19-21-20(11-7-10-17-8-5-4-6-9-17)24(22-19)18-12-14-23(2)15-13-18/h4-6,8-9,18H,3,7,10-16H2,1-2H3
• InChIKey: VUDAJUPWVXIUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19372565
• LogD (pH = 7.4): 1.9573071
• Log P: 3.1941326
• Molar Refractivity: 113.7776 cm^3
• Polarizability: 39.200718 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -3.45
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8