2-{1-[(2-fluorophenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 393316
• Molecular Formular: C21H25FN4OS
• Molecular Mass: 400.5128032
• Monoisotopic Mass: 400.17331066
• SMILES: n1(c2nccs2)c(CN2CC(N(Cc3c(F)cccc3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H25FN4OS/c22-20-6-2-1-4-17(20)14-25-11-10-24(15-18(25)7-12-27)16-19-5-3-9-26(19)21-23-8-13-28-21/h1-6,8-9,13,18,27H,7,10-12,14-16H2
• InChIKey: LMNXJPXPXMUNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(2-fluorobenzyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1960508
• LogD (pH = 7.4): 2.8708553
• Log P: 3.2831244
• Molar Refractivity: 120.6193 cm^3
• Polarizability: 42.340744 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.47
• LOG S: -2.09
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7