1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase ID: 778451
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(C2CN(Cc3oc(cc3)CC)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H31N3O/c1-2-21-10-11-22(26-21)18-23-12-6-9-20(17-23)25-15-13-24(14-16-25)19-7-4-3-5-8-19/h3-5,7-8,10-11,20H,2,6,9,12-18H2,1H3
• InChIKey: KNIQTHMELFIOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• IUPAC Traditional name: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• Synonyms: 1-{1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7500769
• LogD (pH = 7.4): 2.5117424
• Log P: 3.9194217
• Molar Refractivity: 108.4442 cm^3
• Polarizability: 41.563156 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.11
• LOG S: -3.39
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 4