1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 325123
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(oc(cc1)CN1CCN(CC1)C1CCNC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-25-19-5-3-17(4-6-19)21-8-7-20(26-21)16-23-11-13-24(14-12-23)18-9-10-22-15-18/h3-8,18,22H,2,9-16H2,1H3
• InChIKey: MAXSWCMGMWPQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-{[5-(4-ethoxyphenyl)-2-furyl]methyl}-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3620431
• LogD (pH = 7.4): -1.3907535
• Log P: 2.1721704
• Molar Refractivity: 104.5582 cm^3
• Polarizability: 42.231705 Å^3
• Polar Surface Area: 40.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -2.36
• Polar Surface Area: 40.88 Å^2
• Rotatable Bonds: 6