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

• ChemBase ID: 554935
• Molecular Formular: C22H26F2N2O
• Molecular Mass: 372.4514464
• Monoisotopic Mass: 372.2013199
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26F2N2O/c23-21-6-5-16(11-22(21)24)14-25-8-9-26(15-19(25)7-10-27)20-12-17-3-1-2-4-18(17)13-20/h1-6,11,19-20,27H,7-10,12-15H2
• InChIKey: AHFLQRSRSUJBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.572598
• LogD (pH = 7.4): 2.2815983
• Log P: 3.5895808
• Molar Refractivity: 104.2589 cm^3
• Polarizability: 39.697975 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -3.33
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5