2-ethoxy-6-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase ID: 571700
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C21H30N2O4/c1-3-26-20-6-4-5-17(21(20)25)13-22-10-11-23(18(14-22)9-12-24)15-19-8-7-16(2)27-19/h4-8,18,24-25H,3,9-15H2,1-2H3
• InChIKey: DBFZKKQIMZIJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol
• Synonyms: 2-ethoxy-6-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.255796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5429717
• LogD (pH = 7.4): 1.2192942
• Log P: 1.7741454
• Molar Refractivity: 106.8246 cm^3
• Polarizability: 41.187878 Å^3
• Polar Surface Area: 69.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.11
• LOG S: -1.71
• Polar Surface Area: 69.31 Å^2
• Rotatable Bonds: 6