2-{1-[(3,4-difluorophenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 684738
• Molecular Formular: C22H24F2N4O
• Molecular Mass: 398.4489664
• Monoisotopic Mass: 398.19181785
• SMILES: N1(C(CN(Cc2c3nccnc3ccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc2c1nccn2
• InChI: InChI=1S/C22H24F2N4O/c23-19-5-4-16(12-20(19)24)13-28-10-9-27(15-18(28)6-11-29)14-17-2-1-3-21-22(17)26-8-7-25-21/h1-5,7-8,12,18,29H,6,9-11,13-15H2
• InChIKey: RGIHQPNXDXVYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3,4-difluorobenzyl)-4-(5-quinoxalinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03281327
• LogD (pH = 7.4): 1.7999569
• Log P: 2.5270965
• Molar Refractivity: 107.9165 cm^3
• Polarizability: 42.617424 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: 3.13
• LOG S: -2.33
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6