1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 534124
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(n(ccn1)C)C1CCN(Cc2oc(cc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H25N3O2/c1-23-14-11-22-21(23)17-9-12-24(13-10-17)15-19-7-8-20(26-19)16-3-5-18(25-2)6-4-16/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3
• InChIKey: HZMCFMKJAPJICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-4-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-{[5-(4-methoxyphenyl)-2-furyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.82035315
• LogD (pH = 7.4): 1.4501913
• Log P: 2.8824174
• Molar Refractivity: 102.5569 cm^3
• Polarizability: 40.611618 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -3.13
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 5