3-(1-butyl-1H-imidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 366660
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(C2CN(Cc3cc(cc(c3)OC)OC)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H31N3O2/c1-4-5-10-24-11-8-22-21(24)18-7-6-9-23(16-18)15-17-12-19(25-2)14-20(13-17)26-3/h8,11-14,18H,4-7,9-10,15-16H2,1-3H3
• InChIKey: IYNMVBWGMLWPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-(3,5-dimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27125186
• LogD (pH = 7.4): 2.362977
• Log P: 3.5770795
• Molar Refractivity: 105.3351 cm^3
• Polarizability: 40.824467 Å^3
• Polar Surface Area: 39.52 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: 3.3
• LOG S: -3.62
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8