4-[5-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase ID: 493694
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1occc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc(nn1C1CCN(CC1)C)c1ccco1
• InChI: InChI=1S/C20H24N4O3/c1-23-11-9-14(10-12-23)24-20(21-19(22-24)17-8-5-13-27-17)15-6-4-7-16(25-2)18(15)26-3/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: QVJPQCSQCFKMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.58139277
• LogD (pH = 7.4): 0.99732435
• Log P: 2.7774293
• Molar Refractivity: 135.4166 cm^3
• Polarizability: 40.487095 Å^3
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.21
• LOG S: -3.62
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 5