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

• ChemBase ID: 495092
• Molecular Formular: C22H28F2N2O3
• Molecular Mass: 406.4661264
• Monoisotopic Mass: 406.20679921
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C22H28F2N2O3/c23-21-6-3-18(13-22(21)24)15-26-9-8-25(16-19(26)7-10-27)14-17-1-4-20(5-2-17)29-12-11-28/h1-6,13,19,27-28H,7-12,14-16H2
• InChIKey: HMJJTMNNPGHSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.079302795
• LogD (pH = 7.4): 1.8095134
• Log P: 2.3534906
• Molar Refractivity: 109.2796 cm^3
• Polarizability: 41.90925 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -1.49
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 9