2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 830165
• Molecular Formular: C23H26F2N4O
• Molecular Mass: 412.4755464
• Monoisotopic Mass: 412.20746791
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C23H26F2N4O/c1-16-23(27-22-5-3-2-4-21(22)26-16)15-28-9-10-29(18(14-28)8-11-30)13-17-6-7-19(24)20(25)12-17/h2-7,12,18,30H,8-11,13-15H2,1H3
• InChIKey: DJVAZMGIFWWAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,4-difluorobenzyl)-4-[(3-methyl-2-quinoxalinyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1306074
• LogD (pH = 7.4): 2.56221
• Log P: 2.7399385
• Molar Refractivity: 111.9858 cm^3
• Polarizability: 44.37999 Å^3
• Polar Surface Area: 52.49 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: 3.58
• LOG S: -3.13
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6