3-(2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}ethyl)pyridine

• ChemBase ID: 666246
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(n(ccn1)CCc1cnccc1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1nccn1CCc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O2/c1-15(11-17-4-5-18-19(12-17)25-14-24-18)20-22-8-10-23(20)9-6-16-3-2-7-21-13-16/h2-5,7-8,10,12-13,15H,6,9,11,14H2,1H3
• InChIKey: MYHWTKUJOUJUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}ethyl)pyridine
• IUPAC Traditional name: 3-(2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}ethyl)pyridine
• Synonyms: 3-(2-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.224616
• LogD (pH = 7.4): 3.2835472
• Log P: 3.4421067
• Molar Refractivity: 95.2252 cm^3
• Polarizability: 36.78714 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -2.88
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6