2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 572564
• Molecular Formular: C25H30FN3O3
• Molecular Mass: 439.5224032
• Monoisotopic Mass: 439.22712006
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C25H30FN3O3/c1-31-23-11-18(12-24(14-23)32-2)15-29-9-8-28(17-22(29)7-10-30)16-21-5-3-19-13-20(26)4-6-25(19)27-21/h3-6,11-14,22,30H,7-10,15-17H2,1-2H3
• InChIKey: LMVUEXWZMCTHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,5-dimethoxybenzyl)-4-[(6-fluoro-2-quinolinyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.99209607
• LogD (pH = 7.4): 2.6291857
• Log P: 2.982346
• Molar Refractivity: 122.6332 cm^3
• Polarizability: 48.89036 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.88
• LOG S: -2.59
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 6